Molecule

ID:46267

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₀ClNO
Molecular Mass
311.8899
Exact Mass
311.20159227
Charge
0
InChI
InChI=1S/C18H29NO.ClH/c1-14-5-6-17(16(13-14)18(2,3)4)20-12-9-15-7-10-19-11-8-15;/h5-6,13,15,19H,7-12H2,1-4H3;1H
InChIKey
XHZFRGFYFCTZPK-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)C(C)(C)C)OCCC1CCNCC1.Cl
Isomeric Smiles
c1(C(C)(C)C)c(ccc(c1)C)OCCC1CCNCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1134404
LogD (pH = 7.4)
1.5698303
Log P
4.345026
Molar Refractivity
85.8807
Polarizability
33.786568
Polar Surface Area
21.26
Rotatable Bonds
5
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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