Molecule

ID:58771

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇ClN₂O₃
Molecular Mass
250.63788
Exact Mass
250.01451977
Charge
0
InChI
InChI=1S/C11H7ClN2O3/c12-7-3-1-2-4-8(7)17-10-9(11(15)16)13-5-6-14-10/h1-6H,(H,15,16)
InChIKey
XLGSCOVCEFZUSU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1Oc1nccnc1C(=O)O
Isomeric Smiles
c1(c(Oc2c(Cl)cccc2)nccn1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7700636
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5476934
LogD (pH = 7.4)
-0.9963426
Log P
2.2801235
Molar Refractivity
59.9875
Polarizability
23.194153
Polar Surface Area
72.31
Rotatable Bonds
3
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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