Molecule

ID:6230

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₅S₂
Molecular Mass
354.40136
Exact Mass
354.03441356
Charge
0
InChI
InChI=1S/C14H14N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,10-11H,1,5-6H2,(H,15,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1
InChIKey
VBBNCGUNWSPHOY-QWRGUYRKSA-N
Canonic Smiles
O=C(N[C@@H](C1=N[C@@H](C(=C)CS1)C(=O)O)C(=O)O)Cc1cccs1
Isomeric Smiles
S1CC(=C)[C@@H](C(=O)O)N=C1[C@@H](C(=O)O)NC(=O)Cc1cccs1
Calculated Properties
JChem
Acid pKa
3.6158335
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.7566334
LogD (pH = 7.4)
-4.999348
Log P
1.34835
Molar Refractivity
83.8949
Polarizability
32.66954
Polar Surface Area
116.06
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.07
LOG S
-3.82
Solubility (Water)
5.34e-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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