Molecule

ID:123646

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₂O₂S
Molecular Mass
228.31124
Exact Mass
228.09324876
Charge
0
InChI
InChI=1S/C10H16N2O2S/c1-6(2)4-5-11-10-12-7(3)8(15-10)9(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)
InChIKey
GKOMRNQWRBZEGM-UHFFFAOYSA-N
Canonic Smiles
CC(CCNc1nc(c(s1)C(=O)O)C)C
Isomeric Smiles
c1(c(nc(s1)NCCC(C)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9036329
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.70615727
LogD (pH = 7.4)
-0.89712465
Log P
2.3213773
Molar Refractivity
60.9875
Polarizability
22.615587
Polar Surface Area
62.22
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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