Molecule

ID:987

General Information
Structure
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Molecular Formula
C₂₂H₂₅N₂OS+
Molecular Mass
365.5117
Exact Mass
365.16875943
Charge
1
InChI
InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1
InChIKey
CHQOEHPMXSHGCL-UHFFFAOYSA-N
Canonic Smiles
O=C1N(Cc2ccccc2)C2C(N1Cc1ccccc1)C[S+]1C2CCC1
Isomeric Smiles
[S+]12C(C3N(C(=O)N(C3C1)Cc1ccccc1)Cc1ccccc1)CCC2
Calculated Properties
JChem
LogD (pH = 7.4)
2.32
LogD (pH = 5.5)
2.32
Log P
2.32
Rotatable Bonds
4
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-1.99
Polar Surface Area
23.55
Polarizability
40.17
Molar Refractivity
105.43
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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