Molecule

ID:37436

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁ClN₂O
Molecular Mass
186.63874
Exact Mass
186.05599066
Charge
0
InChI
InChI=1S/C8H11ClN2O/c1-5-6(2)10-11(7(5)3)4-8(9)12/h4H2,1-3H3
InChIKey
VWSMBZUYLSMHPB-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)Cn1nc(c(c1C)C)C
Isomeric Smiles
n1(c(c(c(n1)C)C)C)CC(=O)Cl
Calculated Properties
JChem
Acid pKa
17.937807
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2545178
LogD (pH = 7.4)
1.2567433
Log P
1.2567717
Molar Refractivity
59.6869
Polarizability
18.092258
Polar Surface Area
34.89
Rotatable Bonds
2
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