Molecule

ID:57762

General Information
Structure
Molecular Formula
C₁₄H₂₀N₄O₃S
Molecular Mass
324.3986
Exact Mass
324.12561152
Charge
0
InChI
InChI=1S/C14H20N4O3S/c1-14(2,3)16-12(19)8-9-18(15)13-10-6-4-5-7-11(10)22(20,21)17-13/h4-7H,8-9,15H2,1-3H3,(H,16,19)
InChIKey
GGBGKPSCTBHJSK-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C)(C)C)CCN(C1=NS(=O)(=O)c2c1cccc2)N
Isomeric Smiles
S1(=O)(=O)N=C(c2c1cccc2)N(CCC(=O)NC(C)(C)C)N
Calculated Properties
JChem
Acid pKa
14.756866
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.11866679
LogD (pH = 7.4)
0.12221577
Log P
0.12226122
Molar Refractivity
84.9407
Polarizability
32.99235
Polar Surface Area
104.86
Rotatable Bonds
4
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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