Molecule

ID:27985

General Information
Structure
Molecular Formula
C₁₆H₂₁N₃OS
Molecular Mass
303.42244
Exact Mass
303.14053331
Charge
0
InChI
InChI=1S/C16H21N3OS/c1-5-10-19-14(17-18-15(19)21)11-20-13-8-6-12(7-9-13)16(2,3)4/h5-9H,1,10-11H2,2-4H3,(H,18,21)
InChIKey
ZBNQAVLTRRBXIL-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(COc2ccc(cc2)C(C)(C)C)nnc1S
Isomeric Smiles
n1(c(nnc1COc1ccc(C(C)(C)C)cc1)S)CC=C
Calculated Properties
JChem
Acid pKa
7.6483107
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.808752
LogD (pH = 7.4)
3.6264393
Log P
3.8117318
Molar Refractivity
89.8402
Polarizability
34.010597
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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