Molecule

ID:19271

General Information
Structure
Molecular Formula
C₁₄H₁₉ClN₂O₄
Molecular Mass
314.76466
Exact Mass
314.10333478
Charge
0
InChI
InChI=1S/C12H17ClN2.C2H2O4/c13-11-5-3-10(4-6-11)12(9-14)15-7-1-2-8-15;3-1(4)2(5)6/h3-6,12H,1-2,7-9,14H2;(H,3,4)(H,5,6)
InChIKey
WOWFWJZCMDEOEX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.NCC(c1ccc(cc1)Cl)N1CCCC1
Isomeric Smiles
N1(C(c2ccc(cc2)Cl)CN)CCCC1.C(=O)(C(=O)O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.4604746
LogD (pH = 7.4)
0.5490657
Log P
2.187268
Molar Refractivity
64.5665
Polarizability
25.562443
Polar Surface Area
29.26
Rotatable Bonds
4
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