Molecule

ID:42936

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClNO
Molecular Mass
225.71454
Exact Mass
225.09204182
Charge
0
InChI
InChI=1S/C12H16ClNO/c13-12-8-11(5-4-10(12)9-15)14-6-2-1-3-7-14/h4-5,8,15H,1-3,6-7,9H2
InChIKey
PDOLNWXZPRYAKL-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1Cl)N1CCCCC1
Isomeric Smiles
N1(c2cc(c(cc2)CO)Cl)CCCCC1
Calculated Properties
JChem
Acid pKa
14.874551
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7645097
LogD (pH = 7.4)
2.7683022
Log P
2.7683506
Molar Refractivity
64.2493
Polarizability
24.270224
Polar Surface Area
23.47
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