Molecule

ID:85561

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇NO₃
Molecular Mass
295.33248
Exact Mass
295.12084341
Charge
0
InChI
InChI=1S/C18H17NO3/c1-12-9-13(2)18(14(3)10-12)17(20)8-7-15-5-4-6-16(11-15)19(21)22/h4-11H,1-3H3
InChIKey
COYZCLWLBGOADT-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c(c(c1)C)C(=O)/C=C/c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(ccc1)/C=C/C(=O)c1c(cc(cc1C)C)C)[O-]
Calculated Properties
JChem
Acid pKa
16.86677
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.3705735
LogD (pH = 7.4)
5.3705735
Log P
5.3705735
Molar Refractivity
89.3253
Polarizability
32.47778
Polar Surface Area
62.89
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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