Molecule

ID:105483

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇NO₂
Molecular Mass
255.31168
Exact Mass
255.12592879
Charge
0
InChI
InChI=1S/C16H17NO2/c1-10-8-14(18)19-16-12-5-3-7-17-6-2-4-11(15(12)17)9-13(10)16/h8-9H,2-7H2,1H3
InChIKey
XHXMPURWMSJENN-UHFFFAOYSA-N
Canonic Smiles
O=c1cc(C)c2c(o1)c1CCCN3c1c(c2)CCC3
Isomeric Smiles
Cc1cc(=O)oc2c3CCCN4CCCc(cc12)c34
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1534402
LogD (pH = 7.4)
3.159633
Log P
3.1597123
Molar Refractivity
76.0804
Polarizability
28.111296
Polar Surface Area
29.54
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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