Molecule

ID:101359

General Information
Structure
Molecular Formula
C₁₀H₇NO₃
Molecular Mass
189.16748
Exact Mass
189.04259309
Charge
0
InChI
InChI=1S/C10H7NO3/c12-10(13)7-3-4-8(11-6-7)9-2-1-5-14-9/h1-6H,(H,12,13)
InChIKey
ALJRNVXLRKHVQF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(nc1)c1ccco1
Isomeric Smiles
c1(C(=O)O)cnc(c2occc2)cc1
Calculated Properties
JChem
Acid pKa
3.715325
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.2781739
LogD (pH = 7.4)
-1.7930286
Log P
1.5064787
Molar Refractivity
48.3124
Polarizability
19.584162
Polar Surface Area
63.33
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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