Molecule

ID:5760

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₄O₃S
Molecular Mass
316.33508
Exact Mass
316.06301126
Charge
0
InChI
InChI=1S/C14H12N4O3S/c15-22(20,21)10-7-5-9(6-8-10)16-14(19)13-11-3-1-2-4-12(11)17-18-13/h1-8H,(H,16,19)(H,17,18)(H2,15,20,21)
InChIKey
MNHPHKFLWAPNOV-UHFFFAOYSA-N
Canonic Smiles
O=C(c1n[nH]c2c1cccc2)Nc1ccc(cc1)S(=O)(=O)N
Isomeric Smiles
N(C(=O)c1c2ccccc2[nH]n1)c1ccc(cc1)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
9.320502
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.3800111
LogD (pH = 7.4)
1.3751428
Log P
1.3800735
Molar Refractivity
83.3925
Polarizability
32.544205
Polar Surface Area
117.94
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.83
LOG S
-4.08
Solubility (Water)
2.66e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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