Molecule

ID:51816

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₅ClN₂O₂
Molecular Mass
372.8884
Exact Mass
372.16045573
Charge
0
InChI
InChI=1S/C21H24N2O2.ClH/c22-13-15-9-11-23(12-10-15)21(24)25-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20;/h1-8,15,20H,9-14,22H2;1H
InChIKey
XJPZHAOBBSZRGF-UHFFFAOYSA-N
Canonic Smiles
NCC1CCN(CC1)C(=O)OCC1c2ccccc2c2c1cccc2.Cl
Isomeric Smiles
C1(c2c(c3c1cccc3)cccc2)COC(=O)N1CCC(CC1)CN.Cl
Calculated Properties
JChem
Acid pKa
17.404562
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.12154122
LogD (pH = 7.4)
0.49094766
Log P
2.8940241
Molar Refractivity
99.0951
Polarizability
39.85188
Polar Surface Area
55.56
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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