Molecule

ID:43971

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₃
Molecular Mass
177.15678
Exact Mass
177.04259309
Charge
0
InChI
InChI=1S/C9H7NO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,10H2,(H,11,12)
InChIKey
IIBKBXGCIDLMOP-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)cc(o2)C(=O)O
Isomeric Smiles
c1(oc2c(c1)cc(N)cc2)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8665042
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.467744
LogD (pH = 7.4)
-2.5765684
Log P
0.20953627
Molar Refractivity
46.7332
Polarizability
18.18324
Polar Surface Area
76.46
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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