Molecule

ID:4842

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₀ClN₃O₂
Molecular Mass
391.9348
Exact Mass
391.2026549
Charge
0
InChI
InChI=1S/C21H30ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h4,8-9,12,15,18-19H,1-3,5-7,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1
InChIKey
JGFCNVHEEMBVJG-MOPGFXCFSA-N
Canonic Smiles
Clc1cccc(c1)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)N
Isomeric Smiles
C([C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cc(ccc1)Cl)C1CCCCC1
Calculated Properties
JChem
Acid pKa
14.718554
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.5447998
LogD (pH = 7.4)
2.2298996
Log P
3.0267768
Molar Refractivity
107.2945
Polarizability
42.30237
Polar Surface Area
75.43
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.26
LOG S
-4.61
Solubility (Water)
9.61e-03 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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