Molecule

ID:36351

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈Cl₂N₂O₃
Molecular Mass
381.25312
Exact Mass
380.06944781
Charge
0
InChI
InChI=1S/C18H18Cl2N2O3/c19-14-7-6-13(16(20)10-14)8-9-21-17(23)11-22(12-18(24)25)15-4-2-1-3-5-15/h1-7,10H,8-9,11-12H2,(H,21,23)(H,24,25)
InChIKey
MGUZBNSRKZLXFA-UHFFFAOYSA-N
Canonic Smiles
O=C(CN(c1ccccc1)CC(=O)O)NCCc1ccc(cc1Cl)Cl
Isomeric Smiles
N(CC(=O)NCCc1c(cc(cc1)Cl)Cl)(CC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.082588
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.2448435
LogD (pH = 7.4)
0.5654107
Log P
3.6752133
Molar Refractivity
98.3519
Polarizability
37.627373
Polar Surface Area
69.64
Rotatable Bonds
8
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