Molecule

ID:73043

General Information
Structure
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Molecular Formula
C₁₇H₂₀N₄S
Molecular Mass
312.4325
Exact Mass
312.14086766
Charge
0
InChI
InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
InChIKey
KVWDHTXUZHCGIO-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)C1=Nc2ccccc2Nc2c1cc(s2)C
Isomeric Smiles
N1c2c(C(=Nc3c1cccc3)N1CCN(CC1)C)cc(s2)C
Calculated Properties
JChem
LogD (pH = 7.4)
3.16
LogD (pH = 5.5)
1.63
Log P
3.39
Rotatable Bonds
0
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
7.24
Polar Surface Area
30.87
Polarizability
35.35
Molar Refractivity
93.87
LOG S
-4.00
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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