Mrv1652305152110452D
14 13 0 0 1 0 999 V2000
-0.4125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.8579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4125 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -2.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -2.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -2.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
4 1 1 0 0 0 0
5 4 1 0 0 0 0
4 6 1 1 0 0 0
7 3 2 0 0 0 0
3 8 1 4 0 0 0
9 5 2 0 0 0 0
10 5 1 0 0 0 0
11 2 1 0 0 0 0
11 7 1 0 0 0 0
12 1 1 0 0 0 0
13 2 1 0 0 0 0
4 14 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0018580
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(ON=CO)=C(\[H])[C@]([H])(N)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2O4/c6-4(5(9)10)1-2-11-7-3-8/h1-4H,6H2,(H,7,8)(H,9,10)/b2-1+/t4-/m0/s1
> <INCHI_KEY>
BICCALWGKRVQAV-QPHDTYRISA-N
> <FORMULA>
C5H8N2O4
> <MOLECULAR_WEIGHT>
160.129
> <EXACT_MASS>
160.048406746
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
14.387981856670923
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3E)-2-amino-4-{[(hydroxymethylidene)amino]oxy}but-3-enoic acid
> <ALOGPS_LOGP>
-2.89
> <JCHEM_LOGP>
-3.0706333708148095
> <ALOGPS_LOGS>
-1.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.61980454537518
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7812840843236222
> <JCHEM_PKA_STRONGEST_BASIC>
8.875662455806973
> <JCHEM_POLAR_SURFACE_AREA>
105.14000000000001
> <JCHEM_REFRACTIVITY>
35.3718
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.20e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3E)-2-amino-4-{[(hydroxymethylidene)amino]oxy}but-3-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$