Molecule

ID:20398

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇NO
Molecular Mass
239.31228
Exact Mass
239.13101417
Charge
0
InChI
InChI=1S/C16H17NO/c1-11-9-14(17)6-8-16(11)18-15-7-5-12-3-2-4-13(12)10-15/h5-10H,2-4,17H2,1H3
InChIKey
VPQVEZXLUCPPDN-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)C)Oc1ccc2c(c1)CCC2
Isomeric Smiles
c1(Oc2cc3c(cc2)CCC3)c(cc(N)cc1)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.1178226
LogD (pH = 7.4)
4.1650767
Log P
4.165714
Molar Refractivity
74.9216
Polarizability
28.226461
Polar Surface Area
35.25
Rotatable Bonds
2
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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