Molecule

ID:58825

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O₂S
Molecular Mass
291.36868
Exact Mass
291.1041478
Charge
0
InChI
InChI=1S/C14H17N3O2S/c1-12-3-5-14(6-4-12)20(18,19)16-10-7-13(11-16)17-9-2-8-15-17/h2-6,8-9,13H,7,10-11H2,1H3
InChIKey
ZXYORYRJJGRGBS-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)N1CCC(C1)n1cccn1
Isomeric Smiles
S(=O)(=O)(N1CC(n2nccc2)CC1)c1ccc(cc1)C
Calculated Properties
Provided by Enamine
CLogP
1.97
H Donor
0
Polar Surface Area
55.20
Rotatable Bonds
2
JChem
Log P
1.72
LogD (pH = 7.4)
1.72
LogD (pH = 5.5)
1.72
Rotatable Bonds
2
H Donor
0
H Acceptors
3
Polar Surface Area
55.20
Molar Refractivity
88
Polarizability
30.88
Lipinski's Rule of Five
true
LOG S
-2.76
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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