Molecule

ID:46405

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₀ClNO
Molecular Mass
311.8899
Exact Mass
311.20159227
Charge
0
InChI
InChI=1S/C18H29NO.ClH/c1-18(2,3)16-9-7-15(8-10-16)14-20-13-11-17-6-4-5-12-19-17;/h7-10,17,19H,4-6,11-14H2,1-3H3;1H
InChIKey
GCRQQFNAUKLQEY-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)COCCC1CCCCN1)(C)C.Cl
Isomeric Smiles
C(c1ccc(cc1)COCCC1NCCCC1)(C)(C)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.76820356
LogD (pH = 7.4)
1.2251533
Log P
3.9997683
Molar Refractivity
85.693
Polarizability
33.877064
Polar Surface Area
21.26
Rotatable Bonds
6
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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