Molecule

ID:82548

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClN₂O₃
Molecular Mass
254.66964
Exact Mass
254.0458199
Charge
0
InChI
InChI=1S/C11H11ClN2O3/c1-13(2)6-5-11(15)9-7-8(14(16)17)3-4-10(9)12/h3-7H,1-2H3
InChIKey
OJEXDJAOLCZBFM-UHFFFAOYSA-N
Canonic Smiles
CN(/C=C/C(=O)c1cc(ccc1Cl)[N+](=O)[O-])C
Isomeric Smiles
[N+](=O)(c1cc(c(cc1)Cl)C(=O)/C=C/N(C)C)[O-]
Calculated Properties
JChem
Acid pKa
16.522305
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.8057063
LogD (pH = 7.4)
2.4025698
Log P
2.4192502
Molar Refractivity
66.9425
Polarizability
24.30564
Polar Surface Area
66.13
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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