Molecule

ID:40124

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇ClN₂O
Molecular Mass
218.63908
Exact Mass
218.02469053
Charge
0
InChI
InChI=1S/C11H7ClN2O/c12-8-1-2-10-7(5-8)6-11(15-10)9-3-4-13-14-9/h1-6H,(H,13,14)
InChIKey
NKSXSHOHTVKMDN-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)cc(o2)c1n[nH]cc1
Isomeric Smiles
c1(oc2c(c1)cc(cc2)Cl)c1n[nH]cc1
Calculated Properties
JChem
Acid pKa
13.090875
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9936645
LogD (pH = 7.4)
2.9936738
Log P
2.9936748
Molar Refractivity
58.033
Polarizability
24.35328
Polar Surface Area
41.82
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation