Molecule

ID:39913

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₂O₃
Molecular Mass
216.19282
Exact Mass
216.05349213
Charge
0
InChI
InChI=1S/C11H8N2O3/c14-10-8(11(15)16)6-12-9(13-10)7-4-2-1-3-5-7/h1-6H,(H,15,16)(H,12,13,14)
InChIKey
HADBIMYTRIMUAO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(nc1O)c1ccccc1
Isomeric Smiles
n1c(c(C(=O)O)cnc1c1ccccc1)O
Calculated Properties
JChem
Acid pKa
3.5773637
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.0481046
LogD (pH = 7.4)
-0.42363092
Log P
2.9670897
Molar Refractivity
67.684
Polarizability
21.771662
Polar Surface Area
83.31
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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