Molecule

ID:33264

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClNO
Molecular Mass
181.61892
Exact Mass
181.02944156
Charge
0
InChI
InChI=1S/C9H8ClNO/c1-6-2-3-7-8(4-6)12-9(5-10)11-7/h2-4H,5H2,1H3
InChIKey
XHGXJTDZCATPBF-UHFFFAOYSA-N
Canonic Smiles
ClCc1nc2c(o1)cc(cc2)C
Isomeric Smiles
n1c(oc2c1ccc(c2)C)CCl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.4936948
LogD (pH = 7.4)
2.4936953
Log P
2.4936953
Molar Refractivity
46.9582
Polarizability
19.241205
Polar Surface Area
26.03
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