Molecule

ID:105475

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₃ClN₂O₄
Molecular Mass
390.86062
Exact Mass
390.13463491
Charge
0
InChI
InChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKey
DBAKFASWICGISY-UHFFFAOYSA-N
Canonic Smiles
CN(CCC(c1ccccn1)c1ccc(cc1)Cl)C.OC(=O)/C=C/C(=O)O
Isomeric Smiles
CN(C)CCC(c1ccc(Cl)cc1)c1ncccc1.OC(=O)/C=C/C(=O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.20455076
LogD (pH = 7.4)
1.5225012
Log P
3.584951
Molar Refractivity
80.8503
Polarizability
31.551079
Polar Surface Area
16.13
Rotatable Bonds
7
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
References
Bioactivity
Navigation