Molecule

ID:20156

General Information
Structure
Molecular Formula
C₁₆H₂₀ClNO
Molecular Mass
277.7891
Exact Mass
277.12334195
Charge
0
InChI
InChI=1S/C16H19NO.ClH/c1-16(2,3)12-4-8-14(9-5-12)18-15-10-6-13(17)7-11-15;/h4-11H,17H2,1-3H3;1H
InChIKey
IBZHNNRTPMXCPZ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)Oc1ccc(cc1)C(C)(C)C.Cl
Isomeric Smiles
C(c1ccc(Oc2ccc(N)cc2)cc1)(C)(C)C.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.1624656
LogD (pH = 7.4)
4.18931
Log P
4.1896634
Molar Refractivity
75.6651
Polarizability
29.124842
Polar Surface Area
35.25
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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