Molecule

ID:5290

General Information
Structure
Molecular Formula
C₁₉H₂₃N₅OS
Molecular Mass
369.48382
Exact Mass
369.16233138
Charge
0
InChI
InChI=1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)/t15-,16+/m1/s1
InChIKey
DIGGNILBPCEZIV-CVEARBPZSA-N
Canonic Smiles
O[C@H]1CN(C[C@@H]1CSCc1ccccc1)Cc1c[nH]c2c1ncnc2N
Isomeric Smiles
Nc1ncnc2c1[nH]cc2CN1C[C@H](O)[C@H](C1)CSCc1ccccc1
Calculated Properties
JChem
Acid pKa
13.468163
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.98692703
LogD (pH = 7.4)
0.7726394
Log P
2.0621738
Molar Refractivity
107.178
Polarizability
41.866867
Polar Surface Area
91.06
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.54
LOG S
-3.83
Solubility (Water)
5.51e-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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