Molecule

ID:19859

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇NO
Molecular Mass
239.31228
Exact Mass
239.13101417
Charge
0
InChI
InChI=1S/C16H17NO/c1-11-5-8-16(15(17)9-11)18-14-7-6-12-3-2-4-13(12)10-14/h5-10H,2-4,17H2,1H3
InChIKey
HKTMMWUCZHFSPO-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)N)Oc1ccc2c(c1)CCC2
Isomeric Smiles
c1(c(cc(cc1)C)N)Oc1cc2c(cc1)CCC2
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.162762
LogD (pH = 7.4)
4.1656766
Log P
4.165714
Molar Refractivity
74.9216
Polarizability
28.226973
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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