Molecule

ID:36613

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₄S₂
Molecular Mass
325.36344
Exact Mass
325.01909785
Charge
0
InChI
InChI=1S/C12H11N3O4S2/c1-6-2-3-7(15(18)19)4-8(6)13-10(16)5-9-11(17)14-12(20)21-9/h2-4,9H,5H2,1H3,(H,13,16)(H,14,17,20)
InChIKey
GNRMZWOMIIDRAD-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(NC(=O)CC2SC(=NC2=O)S)c(cc1)C
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1cc([N+](=O)[O-])ccc1C)S
Calculated Properties
JChem
Acid pKa
5.7872305
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.2529984
LogD (pH = 7.4)
1.3898165
Log P
2.4179108
Molar Refractivity
83.1608
Polarizability
30.727854
Polar Surface Area
104.35
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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