Molecule

ID:4533

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂ClN₃O₂
Molecular Mass
323.81778
Exact Mass
323.14005464
Charge
0
InChI
InChI=1S/C16H22ClN3O2/c1-2-13(18)16(22)20-8-4-7-14(20)15(21)19-10-11-5-3-6-12(17)9-11/h3,5-6,9,13-14H,2,4,7-8,10,18H2,1H3,(H,19,21)/t13-,14+/m1/s1
InChIKey
OTYYXGRJXJFTCD-KGLIPLIRSA-N
Canonic Smiles
CC[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(c1)Cl)N
Isomeric Smiles
N1(CCC[C@H]1C(=O)NCc1cccc(c1)Cl)C(=O)[C@@H](CC)N
Calculated Properties
JChem
Acid pKa
14.618926
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0683882
LogD (pH = 7.4)
0.61467206
Log P
1.4252089
Molar Refractivity
86.1441
Polarizability
33.836662
Polar Surface Area
75.43
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.3
LOG S
-2.86
Solubility (Water)
4.46e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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