Molecule

ID:82099

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₄
Molecular Mass
197.18794
Exact Mass
197.06880784
Charge
0
InChI
InChI=1S/C9H11NO4/c1-6-4-9(14-3)7(10(11)12)5-8(6)13-2/h4-5H,1-3H3
InChIKey
UCCSDFOEIGJWAF-UHFFFAOYSA-N
Canonic Smiles
COc1cc([N+](=O)[O-])c(cc1C)OC
Isomeric Smiles
[N+](=O)(c1cc(c(cc1OC)C)OC)[O-]
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
19.057379
Polar Surface Area
64.28
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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