Molecule

ID:42873

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO
Molecular Mass
185.65068
Exact Mass
185.06074169
Charge
0
InChI
InChI=1S/C9H12ClNO/c1-6(2)9(12)7-5-11-4-3-8(7)10/h3-6,9,12H,1-2H3
InChIKey
DXWYOYHEMLOWOZ-UHFFFAOYSA-N
Canonic Smiles
OC(c1cnccc1Cl)C(C)C
Isomeric Smiles
c1(C(C(C)C)O)c(Cl)ccnc1
Calculated Properties
JChem
Acid pKa
13.797487
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8903258
LogD (pH = 7.4)
1.896262
Log P
1.8963386
Molar Refractivity
48.9362
Polarizability
19.291113
Polar Surface Area
33.12
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