Molecule

ID:42247

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClN₂O₃
Molecular Mass
254.66964
Exact Mass
254.0458199
Charge
0
InChI
InChI=1S/C11H11ClN2O3/c1-2-3-4-11-13-8-5-7(12)9(14(15)16)6-10(8)17-11/h5-6H,2-4H2,1H3
InChIKey
LQMKZPJGVVIHSZ-UHFFFAOYSA-N
Canonic Smiles
CCCCc1oc2c(n1)cc(c(c2)[N+](=O)[O-])Cl
Isomeric Smiles
c1(c(cc2c(c1)nc(o2)CCCC)[N+](=O)[O-])Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.5766296
LogD (pH = 7.4)
3.5766323
Log P
3.5766323
Molar Refractivity
63.1222
Polarizability
24.92762
Polar Surface Area
71.85
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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