Molecule
ID:121639
General Information
Molecular Formula
C₁₃H₇ClN₄O₆
Molecular Mass
350.67088
Exact Mass
350.00541164
Charge
0
InChI
InChI=1S/C13H7ClN4O6/c14-7-4-8(12(18(22)23)11-10(7)16-24-17-11)15-5-1-2-9(19)6(3-5)13(20)21/h1-4,15,19H,(H,20,21)
InChIKey
HPIVJUMOUVQKMR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(ccc1O)Nc1cc(Cl)c2c(c1[N+](=O)[O-])non2
Isomeric Smiles
c12c(c(cc(c1non2)Cl)Nc1cc(C(=O)O)c(cc1)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.439711
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
2.561687
LogD (pH = 7.4)
1.2187116
Log P
4.611241
Molar Refractivity
81.9876
Polarizability
30.676014
Polar Surface Area
154.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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