Molecule

ID:56708

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClNO₄
Molecular Mass
257.67028
Exact Mass
257.04548555
Charge
0
InChI
InChI=1S/C11H12ClNO4/c1-3-9(11(12)14)17-10-5-4-7(2)6-8(10)13(15)16/h4-6,9H,3H2,1-2H3
InChIKey
KGZQSORMRMLRPW-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Cl)Oc1ccc(cc1[N+](=O)[O-])C
Isomeric Smiles
[N+](=O)(c1c(OC(C(=O)Cl)CC)ccc(c1)C)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.3715796
LogD (pH = 7.4)
3.3715796
Log P
3.3715796
Molar Refractivity
63.8481
Polarizability
24.047878
Polar Surface Area
72.12
Rotatable Bonds
5
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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