Molecule

ID:90686

General Information
Structure
Molecular Formula
C₁₀H₁₂ClNO₃
Molecular Mass
229.66018
Exact Mass
229.05057093
Charge
0
InChI
InChI=1S/C10H12ClNO3/c1-6(2)15-10-5-8(11)7(3)4-9(10)12(13)14/h4-6H,1-3H3
InChIKey
BXIHEXKVDALKGM-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1cc(Cl)c(cc1[N+](=O)[O-])C)C
Isomeric Smiles
[N+](=O)(c1cc(c(cc1OC(C)C)Cl)C)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.6464078
LogD (pH = 7.4)
3.6464078
Log P
3.6464078
Molar Refractivity
58.8593
Polarizability
22.098404
Polar Surface Area
55.05
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
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Molecule Details
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References
Bioactivity
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