Molecule
ID:120343
General Information
Molecular Formula
C₁₄H₁₂N₂O₆S
Molecular Mass
336.31988
Exact Mass
336.04160711
Charge
0
InChI
InChI=1S/C14H12N2O6S/c15-12-7-2-1-3-8-11(7)9(6-10(12)23(20,21)22)14(19)16(4-5-17)13(8)18/h1-3,6,17H,4-5,15H2,(H,20,21,22)
InChIKey
HLUJFGIDURYWPV-UHFFFAOYSA-N
Canonic Smiles
OCCn1c(=O)c2cc(c(c3c2c(c1=O)ccc3)N)S(=O)(=O)O
Isomeric Smiles
n1(c(=O)c2c3c(c1=O)cccc3c(c(S(=O)(=O)O)c2)N)CCO
Calculated Properties
JChem
Acid pKa
-2.049932
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-2.807951
LogD (pH = 7.4)
-2.8079443
Log P
-2.3175886
Molar Refractivity
82.2769
Polarizability
31.777357
Polar Surface Area
138.0
Rotatable Bonds
3
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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