Molecule

ID:115911

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇N₃O₂S
Molecular Mass
255.33658
Exact Mass
255.1041478
Charge
0
InChI
InChI=1S/C11H17N3O2S/c12-11-9-3-1-2-4-10(9)13-14(11)8-5-6-17(15,16)7-8/h8H,1-7,12H2
InChIKey
KBFLNPWQFJBKNI-UHFFFAOYSA-N
Canonic Smiles
Nc1c2CCCCc2nn1C1CCS(=O)(=O)C1
Isomeric Smiles
n1(c(c2c(n1)CCCC2)N)C1CS(=O)(=O)CC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.24898958
LogD (pH = 7.4)
-0.23248976
Log P
-0.23227529
Molar Refractivity
76.5245
Polarizability
25.615131
Polar Surface Area
77.98
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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