Molecule

ID:74158

General Information
Structure
Molecular Formula
C₉H₁₀ClNO₂
Molecular Mass
199.6342
Exact Mass
199.04000625
Charge
0
InChI
InChI=1S/C9H10ClNO2/c1-5-3-6(9(12)13-2)4-7(10)8(5)11/h3-4H,11H2,1-2H3
InChIKey
SDBXHTMFAXKDML-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(C)c(c(c1)Cl)N
Isomeric Smiles
O(C(=O)c1cc(c(c(c1)C)N)Cl)C
Calculated Properties
JChem
Acid pKa
18.836498
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2652388
LogD (pH = 7.4)
2.2652626
Log P
2.2652628
Molar Refractivity
52.6297
Polarizability
19.56286
Polar Surface Area
52.32
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