Molecule

ID:28045

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁N₃OS
Molecular Mass
303.42244
Exact Mass
303.14053331
Charge
0
InChI
InChI=1S/C16H21N3OS/c1-5-10-19-15(17-18-16(19)21)12(4)20-14-8-6-13(7-9-14)11(2)3/h5-9,11-12H,1,10H2,2-4H3,(H,18,21)
InChIKey
DZYYYQRCJZNLLM-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1C(Oc1ccc(cc1)C(C)C)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1ccc(cc1)C(C)C)C)CC=C
Calculated Properties
JChem
Acid pKa
7.7126007
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.0778775
LogD (pH = 7.4)
3.9160328
Log P
4.080449
Molar Refractivity
89.859
Polarizability
34.011063
Polar Surface Area
39.94
Rotatable Bonds
6
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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