Molecule

ID:37425

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁ClN₂O
Molecular Mass
198.64944
Exact Mass
198.05599066
Charge
0
InChI
InChI=1S/C9H11ClN2O/c1-3-12-7(2)8(6-11-12)4-5-9(10)13/h4-6H,3H2,1-2H3/b5-4+
InChIKey
FTFAZDYCVNYWQM-SNAWJCMRSA-N
Canonic Smiles
Cc1c(/C=C/C(=O)Cl)cnn1CC
Isomeric Smiles
n1(c(c(cn1)/C=C/C(=O)Cl)C)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6534576
LogD (pH = 7.4)
1.6536429
Log P
1.6536453
Molar Refractivity
65.7201
Polarizability
19.814152
Polar Surface Area
34.89
Rotatable Bonds
3
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