Molecule

ID:35851

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₃
Molecular Mass
177.15678
Exact Mass
177.04259309
Charge
0
InChI
InChI=1S/C9H7NO3/c1-5-3-2-4-6-7(5)10-9(12)13-8(6)11/h2-4H,1H3,(H,10,12)
InChIKey
CHKUQVBJPDLANA-UHFFFAOYSA-N
Canonic Smiles
O=c1oc(=O)c2c([nH]1)c(C)ccc2
Isomeric Smiles
o1c(=O)c2c([nH]c1=O)c(ccc2)C
Calculated Properties
JChem
Acid pKa
9.438112
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.989482
LogD (pH = 7.4)
1.9857677
Log P
1.9895296
Molar Refractivity
46.8675
Polarizability
17.030008
Polar Surface Area
55.4
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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