Molecule

ID:26314

General Information
Structure
Molecular Formula
C₁₃H₂₀N₂OS
Molecular Mass
252.3757
Exact Mass
252.12963427
Charge
0
InChI
InChI=1S/C13H20N2OS/c1-13(2,3)7-4-5-8-9(6-7)17-12(15)10(8)11(14)16/h7H,4-6,15H2,1-3H3,(H2,14,16)
InChIKey
LBXIAHFWOUNFCV-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1c(N)sc2c1CCC(C2)C(C)(C)C
Isomeric Smiles
c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)N
Calculated Properties
JChem
Acid pKa
15.372702
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.4947455
LogD (pH = 7.4)
3.4947457
Log P
3.4947457
Molar Refractivity
71.6961
Polarizability
26.807505
Polar Surface Area
69.11
Rotatable Bonds
2
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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