Molecule

ID:129485

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇NO₂
Molecular Mass
255.31168
Exact Mass
255.12592879
Charge
0
InChI
InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2
InChIKey
JUDKOGFHZYMDMF-UHFFFAOYSA-N
Canonic Smiles
Oc1cc2CCNCC(c2cc1O)c1ccccc1
Isomeric Smiles
C1CNCC(c2cc(c(cc12)O)O)c1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
0.28
LogD (pH = 5.5)
-0.46
Log P
1.99
Rotatable Bonds
1
H Donor
3
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
9.41
Polar Surface Area
52.49
Polarizability
27.79
Molar Refractivity
75.90
LOG S
-1.82
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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