Molecule

ID:118177

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₉N₃S₂
Molecular Mass
377.52566
Exact Mass
377.10203962
Charge
0
InChI
InChI=1S/C21H19N3S2/c22-20-19(21-23-16-8-4-5-9-17(16)26-21)15-10-11-24(13-18(15)25-20)12-14-6-2-1-3-7-14/h1-9H,10-13,22H2
InChIKey
ZHBSCBQFJCPQOG-UHFFFAOYSA-N
Canonic Smiles
Nc1sc2c(c1c1nc3c(s1)cccc3)CCN(C2)Cc1ccccc1
Isomeric Smiles
c1(c2nc3c(s2)cccc3)c(sc2c1CCN(C2)Cc1ccccc1)N
Calculated Properties
JChem
Acid pKa
19.582266
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3978093
LogD (pH = 7.4)
4.1707215
Log P
5.0939517
Molar Refractivity
119.4454
Polarizability
43.401127
Polar Surface Area
42.15
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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