Molecule

ID:77366

General Information
Structure
Molecular Formula
C₆H₈N₂O₂S
Molecular Mass
172.20492
Exact Mass
172.03064851
Charge
0
InChI
InChI=1S/C6H8N2O2S/c7-5(6(9)10)1-4-2-11-3-8-4/h2-3,5H,1,7H2,(H,9,10)/t5-/m0/s1
InChIKey
WBZIGVCQRXJYQD-YFKPBYRVSA-N
Canonic Smiles
N[C@H](C(=O)O)Cc1cscn1
Isomeric Smiles
O=C([C@@H](N)Cc1cscn1)O
Calculated Properties
JChem
Acid pKa
0.7926039
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.4972262
LogD (pH = 7.4)
-2.502496
Log P
-2.4966557
Molar Refractivity
39.7469
Polarizability
15.774673
Polar Surface Area
76.21
Rotatable Bonds
3
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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