Molecule

ID:85875

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇NO₃
Molecular Mass
189.16748
Exact Mass
189.04259309
Charge
0
InChI
InChI=1S/C10H7NO3/c12-5-6-4-11-9-7(6)2-1-3-8(9)10(13)14/h1-5,11H,(H,13,14)
InChIKey
HABYJDPNVBUDGD-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c[nH]c2c1cccc2C(=O)O
Isomeric Smiles
[nH]1c2c(cccc2c(c1)C=O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0893505
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.9384019
LogD (pH = 7.4)
-2.020881
Log P
1.442093
Molar Refractivity
50.9847
Polarizability
19.762255
Polar Surface Area
70.16
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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