Molecule

ID:2649

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₂S
Molecular Mass
186.2315
Exact Mass
186.04629857
Charge
0
InChI
InChI=1S/C7H10N2O2S/c1-2-4(8)6-9-5(3-12-6)7(10)11/h2,5H,3,8H2,1H3,(H,10,11)/b4-2-/t5-/m1/s1
InChIKey
FDEYZMSECWCRCN-DWFCDSDJSA-N
Canonic Smiles
C/C=C(/C1=N[C@H](CS1)C(=O)O)\N
Isomeric Smiles
C(=C(\N)/C1=N[C@H](CS1)C(=O)O)\C
Calculated Properties
JChem
Acid pKa
3.5971007
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.2225611
LogD (pH = 7.4)
-2.8195536
Log P
-0.2348036
Molar Refractivity
48.6725
Polarizability
18.170122
Polar Surface Area
75.68
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.36
LOG S
-2.05
Solubility (Water)
1.65e+00 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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