Mrv1652304062013212D          

 17 16  0  0  0  0            999 V2000
 2498.2153 2499.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9299 2499.4942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.6448 2499.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3593 2499.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0743 2499.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7890 2499.4942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5038 2499.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5038 2498.2571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2205 2499.4942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9299 2500.3195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5002 2499.4942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7857 2499.0825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2496.0707 2499.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.3562 2499.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.0707 2500.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7857 2498.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2153 2498.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063766

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H19N5O3/c1-5(8(16)17)14-7(15)6(10)3-2-4-13-9(11)12/h5-6H,2-4,10H2,1H3,(H,14,15)(H,16,17)(H4,11,12,13)/t5-,6-/m0/s1

> <INCHI_KEY>
WVRUNFYJIHNFKD-WDSKDSINSA-N

> <FORMULA>
C9H19N5O3

> <MOLECULAR_WEIGHT>
245.283

> <EXACT_MASS>
245.148789492

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.158461607719207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]propanoic acid

> <ALOGPS_LOGP>
-3.57

> <JCHEM_LOGP>
-3.679014964272343

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.866655589362335

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6590680873134365

> <JCHEM_PKA_STRONGEST_BASIC>
12.075153308257832

> <JCHEM_POLAR_SURFACE_AREA>
154.32

> <JCHEM_REFRACTIVITY>
71.2205

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063766

> <GENERIC_NAME>
Arginylalanine

$$$$