Molecule

ID:2030

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₅O₃S
Molecular Mass
297.3335
Exact Mass
297.08956037
Charge
0
InChI
InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8+,11+/m0/s1
InChIKey
WUUGFSXJNOTRMR-WOIOKPISSA-N
Canonic Smiles
CSC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N
Isomeric Smiles
CSC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c1ncnc2N
Calculated Properties
JChem
Acid pKa
12.471831
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-0.7543228
LogD (pH = 7.4)
-0.610703
Log P
-0.60849273
Molar Refractivity
74.0292
Polarizability
28.74894
Polar Surface Area
119.31
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.14
LOG S
-1.66
Solubility (Water)
6.50e+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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