Molecule

ID:40549

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇NO₂
Molecular Mass
255.31168
Exact Mass
255.12592879
Charge
0
InChI
InChI=1S/C16H17NO2/c1-11-7-12(2)9-14(8-11)17-16(19)10-13-3-5-15(18)6-4-13/h3-9,18H,10H2,1-2H3,(H,17,19)
InChIKey
ZTSYSJBCQOANFS-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(C)cc(c1)C)Cc1ccc(cc1)O
Isomeric Smiles
C(=O)(Nc1cc(cc(c1)C)C)Cc1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
9.497323
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.7685301
LogD (pH = 7.4)
3.7651362
Log P
3.7685735
Molar Refractivity
77.7062
Polarizability
28.936668
Polar Surface Area
49.33
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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