Mrv1652309032221152D
14 14 0 0 0 0 999 V2000
0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 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
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
5 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
3 13 1 0 0 0 0
13 14 1 0 0 0 0
M END
> <DATABASE_ID>
NP0180842
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC(=O)\C=C\C1=CC=C(O)C(C=O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C10H8O4/c11-6-8-5-7(1-3-9(8)12)2-4-10(13)14/h1-6,12H,(H,13,14)/b4-2+
> <INCHI_KEY>
OIRQJQBTHILALM-DUXPYHPUSA-N
> <FORMULA>
C10H8O4
> <MOLECULAR_WEIGHT>
192.17
> <EXACT_MASS>
192.042258738
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
18.543934335159385
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoic acid
> <JCHEM_LOGP>
2.195023283
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.403590472815129
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.569639061140705
> <JCHEM_PKA_STRONGEST_BASIC>
-5.982836587707205
> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001
> <JCHEM_REFRACTIVITY>
51.6248
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$