Molecule

ID:4333

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₃OS
Molecular Mass
297.3748
Exact Mass
297.09358312
Charge
0
InChI
InChI=1S/C16H15N3OS/c1-16(2)12-8-10(4-6-13(12)18-15(21)20-16)14-7-5-11(9-17)19(14)3/h4-8H,1-3H3,(H,18,21)
InChIKey
PYVFWTPEBMRKSR-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(n1C)c1ccc2c(c1)C(C)(C)OC(=S)N2
Isomeric Smiles
CC1(c2cc(ccc2NC(=S)O1)c1ccc(n1C)C#N)C
Calculated Properties
JChem
Acid pKa
10.790696
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8153777
LogD (pH = 7.4)
3.815212
Log P
3.8153799
Molar Refractivity
88.4154
Polarizability
34.508812
Polar Surface Area
49.98
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.72
LOG S
-3.98
Solubility (Water)
3.11e-02 g/l
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
References
Bioactivity
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