Molecule

ID:42967

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₃
Molecular Mass
177.15678
Exact Mass
177.04259309
Charge
0
InChI
InChI=1S/C9H7NO3/c1-3-7-4-5-8(10(11)12)6-9(7)13-2/h1,4-6H,2H3
InChIKey
IYZORHPOENKIKL-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1C#C)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(C#C)cc1)OC)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.906394
LogD (pH = 7.4)
1.906394
Log P
1.906394
Molar Refractivity
45.0182
Polarizability
17.315516
Polar Surface Area
55.05
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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