Molecule

ID:83090

General Information
Structure
Molecular Formula
C₁₂H₁₄ClN₃O₃
Molecular Mass
283.71086
Exact Mass
283.072369
Charge
0
InChI
InChI=1S/C12H14ClN3O3/c13-10-5-4-9(8-11(10)16(18)19)14-12(17)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7H2,(H,14,17)
InChIKey
VHUUZDSFAUSHTO-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCCCC1)Nc1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)NC(=O)N1CCCCC1)Cl)[O-]
Calculated Properties
JChem
Acid pKa
12.834874
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7191577
LogD (pH = 7.4)
2.7191563
Log P
2.7191577
Molar Refractivity
73.6626
Polarizability
26.85183
Polar Surface Area
78.16
Rotatable Bonds
2
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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