Molecule

ID:2529

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₄O₃S
Molecular Mass
266.2764
Exact Mass
266.0473612
Charge
0
InChI
InChI=1S/C10H10N4O3S/c1-14-3-7(12-13-14)9-6(4-15)2-11-8(5-18-9)10(16)17/h2-5,9,11H,1H3,(H,16,17)/t9-/m1/s1
InChIKey
BCPHJDLBOJMWOD-SECBINFHSA-N
Canonic Smiles
O=CC1=CNC(=CS[C@H]1c1nnn(c1)C)C(=O)O
Isomeric Smiles
Cn1cc(nn1)[C@@H]1SC=C(NC=C1C=O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8837428
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.419505
LogD (pH = 7.4)
-4.022002
Log P
-0.79780024
Molar Refractivity
77.7366
Polarizability
24.634426
Polar Surface Area
97.11
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.1
LOG S
-2.13
Solubility (Water)
1.99e+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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