Molecule

ID:4275

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O₂S
Molecular Mass
239.29412
Exact Mass
239.07284767
Charge
0
InChI
InChI=1S/C10H13N3O2S/c11-10(12)13-7-3-1-2-6(4-7)8(5-16)9(14)15/h1-4,8,16H,5H2,(H,14,15)(H4,11,12,13)/t8-/m1/s1
InChIKey
YHBCRXAIIVZWEW-MRVPVSSYSA-N
Canonic Smiles
SC[C@H](c1cccc(c1)N=C(N)N)C(=O)O
Isomeric Smiles
NC(=Nc1cccc(c1)[C@@H](CS)C(=O)O)N
Calculated Properties
JChem
Acid pKa
3.7361076
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-0.054914035
LogD (pH = 7.4)
-0.049710527
Log P
-0.049299948
Molar Refractivity
65.8178
Polarizability
24.262373
Polar Surface Area
101.7
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.52
LOG S
-3.08
Solubility (Water)
2.01e-01 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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