Molecule

ID:83095

General Information
Structure
Molecular Formula
C₁₂H₁₅ClN₄O₃
Molecular Mass
298.7255
Exact Mass
298.08326804
Charge
0
InChI
InChI=1S/C12H15ClN4O3/c13-10-5-4-9(8-11(10)17(19)20)14-12(18)15-16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2,(H2,14,15,18)
InChIKey
IAQQVAFTVLSRBT-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(c(c1)[N+](=O)[O-])Cl)NN1CCCCC1
Isomeric Smiles
[N+](=O)(c1cc(ccc1Cl)NC(=O)NN1CCCCC1)[O-]
Calculated Properties
JChem
Acid pKa
12.315682
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.1410594
LogD (pH = 7.4)
2.1410947
Log P
2.1411002
Molar Refractivity
76.9626
Polarizability
28.286509
Polar Surface Area
90.19
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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