Molecule

ID:1916

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉N₅O₂S
Molecular Mass
297.37656
Exact Mass
297.12594587
Charge
0
InChI
InChI=1S/C12H19N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-12,14,17-19H,3,13H2,1H3,(H,15,16)/t6-,8+,10-,11+,12-/m1/s1
InChIKey
YLCQGEBEQIBOOJ-XKBJCNPTSA-N
Canonic Smiles
CSC[C@H]1N[C@H]([C@@H]([C@@H]1O)O)c1c[nH]c2c1N=CN[C@H]2N
Isomeric Smiles
CSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2[C@H](N)NC=Nc12
Calculated Properties
JChem
Acid pKa
12.925608
H Acceptors
6
H Donor
6
LogD (pH = 5.5)
-6.257709
LogD (pH = 7.4)
-2.847321
Log P
-1.3643883
Molar Refractivity
79.1663
Polarizability
30.531614
Polar Surface Area
118.69
Rotatable Bonds
3
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.63
LOG S
-2.53
Solubility (Water)
8.76e-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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