Molecule

ID:6402

General Information
Structure
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Molecular Formula
C₁₆H₁₉N₃S
Molecular Mass
285.40716
Exact Mass
285.12996862
Charge
0
InChI
InChI=1S/C16H19N3S/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19/h4-10,12H,11H2,1-3H3
InChIKey
OQJBSDFFQWMKBQ-UHFFFAOYSA-N
Canonic Smiles
CN(C(CN1c2ccccc2Sc2c1nccc2)C)C
Isomeric Smiles
S1c2c(N(CC(N(C)C)C)c3ncccc13)cccc2
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.507864
LogD (pH = 7.4)
2.1440454
Log P
3.664356
Molar Refractivity
86.6615
Polarizability
33.22795
Polar Surface Area
19.37
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.45
LOG S
-3.31
Solubility (Water)
1.40e-01 g/l
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
No Data Available
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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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