Molecule

ID:3993

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₅OS
Molecular Mass
313.3775
Exact Mass
313.09973113
Charge
0
InChI
InChI=1S/C15H15N5OS/c1-9-13(22-15(16-2)18-9)12-7-8-17-14(20-12)19-10-3-5-11(21)6-4-10/h3-8,21H,1-2H3,(H,16,18)(H,17,19,20)
InChIKey
OTMLAWRVLMYMDF-UHFFFAOYSA-N
Canonic Smiles
CNc1nc(c(s1)c1ccnc(n1)Nc1ccc(cc1)O)C
Isomeric Smiles
Cc1nc(NC)sc1c1ccnc(n1)Nc1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
10.231423
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
2.8404856
LogD (pH = 7.4)
2.841201
Log P
2.8418548
Molar Refractivity
87.1507
Polarizability
33.33983
Polar Surface Area
82.96
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.42
LOG S
-4.19
Solubility (Water)
2.00e-02 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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