Molecule

ID:68825

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₄
Molecular Mass
181.14548
Exact Mass
181.03750771
Charge
0
InChI
InChI=1S/C8H7NO4/c1-13-7-4-2-3-6(5-10)8(7)9(11)12/h2-5H,1H3
InChIKey
GDTUACILWWLIJF-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1[N+](=O)[O-])C=O
Isomeric Smiles
C(=O)c1c(c(ccc1)OC)[N+](=O)[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
16.701784
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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