Molecule

ID:87051

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3
InChIKey
JXMYUMNAEKRMIP-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)[N+](=O)[O-])C
Isomeric Smiles
[N+](=O)(c1ccc(cc1)C(C)C)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1582391
LogD (pH = 7.4)
3.1582391
Log P
3.1582391
Molar Refractivity
46.5693
Polarizability
17.63109
Polar Surface Area
43.14
Rotatable Bonds
2
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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