Molecule

ID:83640

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₄
Molecular Mass
181.14548
Exact Mass
181.03750771
Charge
0
InChI
InChI=1S/C8H7NO4/c1-13-8-3-2-6(5-10)4-7(8)9(11)12/h2-5H,1H3
InChIKey
YTCRQCGRYCKYNO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1[N+](=O)[O-])C=O
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)C=O)OC)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.4680611
LogD (pH = 7.4)
1.4680611
Log P
1.4680611
Molar Refractivity
45.4257
Polarizability
16.697847
Polar Surface Area
69.44
Rotatable Bonds
3
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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