Molecule

ID:5205

General Information
Structure
Molecular Formula
C₁₇H₁₉N₅S
Molecular Mass
325.43126
Exact Mass
325.13611663
Charge
0
InChI
InChI=1S/C17H19N5S/c1-11-16(23-12(2)19-11)15-9-10-18-17(21-15)20-13-5-7-14(8-6-13)22(3)4/h5-10H,1-4H3,(H,18,20,21)
InChIKey
FGGSNQOBRJVAKL-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(c(s1)c1ccnc(n1)Nc1ccc(cc1)N(C)C)C
Isomeric Smiles
c1nc(nc(c1)c1c(nc(s1)C)C)Nc1ccc(cc1)N(C)C
Calculated Properties
JChem
Acid pKa
14.566528
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.7089267
LogD (pH = 7.4)
3.207416
Log P
3.2195005
Molar Refractivity
94.372
Polarizability
36.34933
Polar Surface Area
53.94
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.21
LOG S
-4.36
Solubility (Water)
1.41e-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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