Molecule
ID:121545
General Information
Molecular Formula
C₁₈H₁₄N₂O₆S₂
Molecular Mass
418.44356
Exact Mass
418.02932818
Charge
0
InChI
InChI=1S/C18H14N2O6S2/c21-16(22)2-1-9-19-17(23)15(28-18(19)27)10-13-7-8-14(26-13)11-3-5-12(6-4-11)20(24)25/h3-8,10H,1-2,9H2,(H,21,22)/b15-10-
InChIKey
HZJKOFNHLUILSC-GDNBJRDFSA-N
Canonic Smiles
OC(=O)CCCN1C(=S)S/C(=C\c2ccc(o2)c2ccc(cc2)[N+](=O)[O-])/C1=O
Isomeric Smiles
N1(C(=S)S/C(=C\c2oc(cc2)c2ccc([N+](=O)[O-])cc2)/C1=O)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.405988
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.4085588
LogD (pH = 7.4)
0.6512404
Log P
3.534619
Molar Refractivity
109.3769
Polarizability
42.137787
Polar Surface Area
116.57
Rotatable Bonds
7
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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