Molecule

ID:1398

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₀N₄O₂S₂
Molecular Mass
446.6292
Exact Mass
446.18101822
Charge
0
InChI
InChI=1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3
InChIKey
VZYCZNZBPPHOFY-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C
Isomeric Smiles
S1c2c(N(CCCN3CCN(CC3)C)c3c1cccc3)cc(S(=O)(=O)N(C)C)cc2
Calculated Properties
JChem
LogD (pH = 7.4)
2.16
LogD (pH = 5.5)
0.40
Log P
2.83
Rotatable Bonds
5
H Donor
0
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
7.96
Polar Surface Area
47.10
Polarizability
49.81
Molar Refractivity
126.95
LOG S
-3.23
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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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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