Molecule

ID:51357

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClNO₅
Molecular Mass
245.61652
Exact Mass
245.00910004
Charge
0
InChI
InChI=1S/C9H8ClNO5/c1-15-7-4-5(9(12)16-2)3-6(8(7)10)11(13)14/h3-4H,1-2H3
InChIKey
QNYHMMOXMRPWTK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(OC)c(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
c1([N+](=O)[O-])c(c(cc(c1)C(=O)OC)OC)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.3630803
LogD (pH = 7.4)
2.3630803
Log P
2.3630803
Molar Refractivity
56.676
Polarizability
21.282576
Polar Surface Area
81.35
Rotatable Bonds
4
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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