Molecule

ID:46404

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)17-8-6-16(7-9-17)14-20-12-10-15-5-4-11-19-13-15;/h6-9,15,19H,4-5,10-14H2,1-3H3;1H
InChIKey
NJOZRXSEOPJOFC-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)COCCC1CCCNC1)(C)C.Cl
Isomeric Smiles
C(c1ccc(cc1)COCCC1CNCCC1)(C)(C)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.708684
LogD (pH = 7.4)
1.0847269
Log P
3.9430065
Molar Refractivity
85.8664
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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