Molecule

ID:71767

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₃
Molecular Mass
177.15678
Exact Mass
177.04259309
Charge
0
InChI
InChI=1S/C9H7NO3/c11-5-10-8(12)6-3-1-2-4-7(6)9(10)13/h1-4,11H,5H2
InChIKey
MNSGOOCAMMSKGI-UHFFFAOYSA-N
Canonic Smiles
OCN1C(=O)c2c(C1=O)cccc2
Isomeric Smiles
c1ccc2c(c1)C(=O)N(C2=O)CO
Calculated Properties
JChem
LogD (pH = 7.4)
0.34
LogD (pH = 5.5)
0.34
Log P
0.34
Rotatable Bonds
1
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
13.90
Polar Surface Area
57.61
Polarizability
16.87
Molar Refractivity
45.31
LOG S
-2.30
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
References
Bioactivity
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