Mrv1652306172221412D
11 10 0 0 0 0 999 V2000
-0.4125 0.7145 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2.4750 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
3 2 2 0 0 0 0
4 3 1 0 0 0 0
6 5 2 0 0 0 0
7 2 1 0 0 0 0
7 5 1 0 0 0 0
8 4 2 0 0 0 0
9 4 1 0 0 0 0
10 5 1 0 0 0 0
11 2 1 0 0 0 0
M CHG 1 9 -1
M END
> <DATABASE_ID>
MMDBc0055081
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(NC(O)=N)=C(/C)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2O3/c1-3(4(8)9)2-7-5(6)10/h2H,1H3,(H,8,9)(H3,6,7,10)/p-1/b3-2-
> <INCHI_KEY>
XHTOIFCGKIBYRK-IHWYPQMZSA-M
> <FORMULA>
C5H7N2O3
> <MOLECULAR_WEIGHT>
143.123
> <EXACT_MASS>
143.046215673
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
12.852584460258022
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2Z)-3-[(C-hydroxycarbonimidoyl)amino]-2-methylprop-2-enoate
> <JCHEM_LOGP>
-1.5285389521881325
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.129097973733975
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2560526599474846
> <JCHEM_PKA_STRONGEST_BASIC>
15.000000000159984
> <JCHEM_POLAR_SURFACE_AREA>
96.24000000000001
> <JCHEM_REFRACTIVITY>
55.1779
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-(C-hydroxycarbonimidoylamino)-2-methylprop-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$