Molecule

ID:130410

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₁ClN₂O
Molecular Mass
362.93664
Exact Mass
362.2124913
Charge
0
InChI
InChI=1S/C21H31ClN2O/c1-5-16(3)24(17(4)6-2)15-21(25)20-12-9-13-23(20)14-18-10-7-8-11-19(18)22/h7-13,16-17,21,25H,5-6,14-15H2,1-4H3
InChIKey
ZILPIBYANAFGMS-UHFFFAOYSA-N
Canonic Smiles
CCC(N(C(CC)C)CC(c1cccn1Cc1ccccc1Cl)O)C
Isomeric Smiles
CCC(C)N(C(C)CC)CC(O)c1cccn1Cc1ccccc1Cl
Calculated Properties
JChem
Acid pKa
13.855093
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.957095
LogD (pH = 7.4)
2.7546732
Log P
5.4281974
Molar Refractivity
106.8964
Polarizability
41.820816
Polar Surface Area
28.4
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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