Molecule

ID:23928

General Information
Structure
Molecular Formula
C₁₂H₂₀ClNO₂
Molecular Mass
245.7457
Exact Mass
245.11825657
Charge
0
InChI
InChI=1S/C12H19NO2.ClH/c1-12(2)8-10(5-7-15-12)13-9-11-4-3-6-14-11;/h3-4,6,10,13H,5,7-9H2,1-2H3;1H
InChIKey
ZPCCATDHZOSDPN-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OCCC(C1)NCc1ccco1.Cl
Isomeric Smiles
c1(occc1)CNC1CC(OCC1)(C)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.6511376
LogD (pH = 7.4)
-0.03366213
Log P
1.250179
Molar Refractivity
59.2294
Polarizability
23.40945
Polar Surface Area
34.4
Rotatable Bonds
3
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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