Molecule

ID:8396

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₄
Molecular Mass
197.18794
Exact Mass
197.06880784
Charge
0
InChI
InChI=1S/C9H11NO4/c1-6-4-8(13-2)9(14-3)5-7(6)10(11)12/h4-5H,1-3H3
InChIKey
BNJRARLHTLUQCH-UHFFFAOYSA-N
Canonic Smiles
COc1cc([N+](=O)[O-])c(cc1OC)C
Isomeric Smiles
c1c(c(cc(c1C)[N+](=O)[O-])OC)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.1113088
LogD (pH = 7.4)
2.1113088
Log P
2.1113088
Molar Refractivity
51.3503
Polarizability
19.05673
Polar Surface Area
64.28
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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