Molecule

ID:91149

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₃
Molecular Mass
195.21512
Exact Mass
195.08954328
Charge
0
InChI
InChI=1S/C10H13NO3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3
InChIKey
XCCDVVZINDJESR-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
O(c1ccc(cc1)[N+](=O)[O-])CCCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.0794578
LogD (pH = 7.4)
3.0794578
Log P
3.0794578
Molar Refractivity
53.7195
Polarizability
20.241251
Polar Surface Area
55.05
Rotatable Bonds
5
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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