Molecule

ID:53372

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃O₄S
Molecular Mass
321.3516
Exact Mass
321.07832698
Charge
0
InChI
InChI=1S/C14H15N3O4S/c1-4-6-17-11-8(7-15-14(16-11)22-3)10(18)9(12(17)19)13(20)21-5-2/h4,7,18H,1,5-6H2,2-3H3
InChIKey
MUEXBLMEJCDDCM-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(=O)c(C(=O)OCC)c(c2c1nc(SC)nc2)O
Isomeric Smiles
n1c(nc2c(c1)c(O)c(c(=O)n2CC=C)C(=O)OCC)SC
Calculated Properties
JChem
Acid pKa
4.0556087
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.29517284
LogD (pH = 7.4)
-0.97440654
Log P
1.7401401
Molar Refractivity
84.7248
Polarizability
31.543867
Polar Surface Area
92.62
Rotatable Bonds
6
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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