Molecule

ID:4565

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₆ClN₃O₂
Molecular Mass
351.87094
Exact Mass
351.17135477
Charge
0
InChI
InChI=1S/C18H26ClN3O2/c1-12(2)9-15(20)18(24)22-8-4-7-16(22)17(23)21-11-13-5-3-6-14(19)10-13/h3,5-6,10,12,15-16H,4,7-9,11,20H2,1-2H3,(H,21,23)/t15-,16+/m1/s1
InChIKey
FHVBVJXZKNCSLP-CVEARBPZSA-N
Canonic Smiles
CC(C[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(c1)Cl)N)C
Isomeric Smiles
C([C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cc(ccc1)Cl)C(C)C
Calculated Properties
JChem
Acid pKa
14.738483
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.32561684
LogD (pH = 7.4)
1.3594104
Log P
2.1567967
Molar Refractivity
95.2937
Polarizability
37.510746
Polar Surface Area
75.43
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.77
LOG S
-3.69
Solubility (Water)
7.18e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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