Molecule

ID:256

General Information
Structure
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Molecular Formula
C₂₂H₂₉N₃S₂
Molecular Mass
399.61576
Exact Mass
399.18028994
Charge
0
InChI
InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3
InChIKey
XCTYLCDETUVOIP-UHFFFAOYSA-N
Canonic Smiles
CCSc1ccc2c(c1)N(CCCN1CCN(CC1)C)c1c(S2)cccc1
Isomeric Smiles
S1c2c(N(CCCN3CCN(CC3)C)c3c1cccc3)cc(SCC)cc2
Calculated Properties
JChem
LogD (pH = 7.4)
3.97
LogD (pH = 5.5)
2.20
Log P
4.66
Rotatable Bonds
6
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
8.00
Polar Surface Area
9.72
Polarizability
46.19
Molar Refractivity
122.56
LOG S
-4.85
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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