Molecule

ID:136211

General Information
Structure
MolImage
Molecular Formula
C₉H₅NO₄
Molecular Mass
191.1403
Exact Mass
191.02185765
Charge
0
InChI
InChI=1S/C9H5NO4/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3H,(H,11,12)(H,13,14)
InChIKey
YKADUTAIRWMMFI-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(cc(c1)C(=O)O)C(=O)O
Isomeric Smiles
c1c(cc(cc1C(=O)O)C(=O)O)C#N
Calculated Properties
JChem
Acid pKa
3.3486044
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.3322663
LogD (pH = 7.4)
-5.3542876
Log P
1.1445078
Molar Refractivity
46.292
Polarizability
16.948465
Polar Surface Area
98.39
Rotatable Bonds
2
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
References
Bioactivity
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