Molecule

ID:303

General Information
Structure
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Molecular Formula
C₁₇H₂₀N₂S
Molecular Mass
284.4191
Exact Mass
284.13471965
Charge
0
InChI
InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3
InChIKey
ZGUGWUXLJSTTMA-UHFFFAOYSA-N
Canonic Smiles
CN(CCCN1c2ccccc2Sc2c1cccc2)C
Isomeric Smiles
S1c2c(N(CCCN(C)C)c3c1cccc3)cccc2
Calculated Properties
JChem
LogD (pH = 7.4)
2.14
LogD (pH = 5.5)
0.64
Log P
3.93
Rotatable Bonds
4
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.20
Polar Surface Area
6.48
Polarizability
32.04
Molar Refractivity
88.95
LOG S
-4.13
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
No Data Available
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Molecule Details
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References
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Bioactivity
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