Molecule

ID:24039

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClN₂O₂
Molecular Mass
254.7127
Exact Mass
254.08220541
Charge
0
InChI
InChI=1S/C12H14N2O2.ClH/c1-8-5-10-11(6-9(8)2)14(7-13-10)4-3-12(15)16;/h5-7H,3-4H2,1-2H3,(H,15,16);1H
InChIKey
DPTKBJFCXLNQGG-UHFFFAOYSA-N
Canonic Smiles
Cc1cc2c(cc1C)ncn2CCC(=O)O.Cl
Isomeric Smiles
n1c2c(n(c1)CCC(=O)O)cc(c(c2)C)C.Cl
Calculated Properties
JChem
Acid pKa
4.560773
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1102376
LogD (pH = 7.4)
0.014177734
Log P
1.1766241
Molar Refractivity
60.7316
Polarizability
24.199535
Polar Surface Area
55.12
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