Molecule

ID:45945

General Information
Structure
Molecular Formula
C₁₈H₂₀ClNO
Molecular Mass
301.8105
Exact Mass
301.12334195
Charge
0
InChI
InChI=1S/C18H20ClNO/c1-18(2,13-6-4-3-5-7-13)14-8-9-17(16(19)10-14)21-15-11-20-12-15/h3-10,15,20H,11-12H2,1-2H3
InChIKey
HBCAYGVHSUNICP-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(ccc1OC1CNC1)C(c1ccccc1)(C)C
Isomeric Smiles
c1(C(c2ccccc2)(C)C)cc(c(OC2CNC2)cc1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7950822
LogD (pH = 7.4)
3.4576197
Log P
4.6223183
Molar Refractivity
97.0069
Polarizability
34.25557
Polar Surface Area
21.26
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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