Molecule

ID:103245

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₉ClN₂O₂
Molecular Mass
376.92016
Exact Mass
376.19175586
Charge
0
InChI
InChI=1S/C21H28N2O2.ClH/c1-3-14-13-23-10-8-15(14)11-20(23)21(24)17-7-9-22-19-6-5-16(25-4-2)12-18(17)19;/h5-7,9,12,14-15,20-21,24H,3-4,8,10-11,13H2,1-2H3;1H
InChIKey
QNRATNLHPGXHMA-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc2c(c1)c(ccn2)C(C1CC2CCN1CC2CC)O.Cl
Isomeric Smiles
Cl.CCOc1cc2c(ccnc2cc1)C(O)C1CC2CCN1CC2CC
Calculated Properties
JChem
Acid pKa
13.891699
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.11746263
LogD (pH = 7.4)
1.3994507
Log P
3.17426
Molar Refractivity
99.3981
Polarizability
40.432045
Polar Surface Area
45.59
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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