Molecule

ID:4705

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₅O₃S
Molecular Mass
311.36008
Exact Mass
311.10521043
Charge
0
InChI
InChI=1S/C12H17N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
InChIKey
HMXHURAGFHWODC-WOUKDFQISA-N
Canonic Smiles
CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
Isomeric Smiles
CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
Calculated Properties
JChem
Acid pKa
12.4718275
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-0.5012928
LogD (pH = 7.4)
-0.357673
Log P
-0.35546273
Molar Refractivity
78.827
Polarizability
30.576971
Polar Surface Area
119.31
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.42
LOG S
-1.79
Solubility (Water)
5.00e+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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