Molecule

ID:116806

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₂O₃
Molecular Mass
190.15554
Exact Mass
190.03784206
Charge
0
InChI
InChI=1S/C9H6N2O3/c12-8-6(9(13)14)4-5-2-1-3-10-7(5)11-8/h1-4H,(H,13,14)(H,10,11,12)
InChIKey
BFVQMOCETIVORP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2cccnc2[nH]c1=O
Isomeric Smiles
c1(c(=O)[nH]c2c(c1)cccn2)C(=O)O
Calculated Properties
JChem
Acid pKa
2.4441469
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.7774464
LogD (pH = 7.4)
-2.8910117
Log P
-0.6715887
Molar Refractivity
49.5101
Polarizability
17.691086
Polar Surface Area
79.29
Rotatable Bonds
1
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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