Molecule

ID:36747

General Information
Structure
Molecular Formula
C₁₈H₁₇N₃OS
Molecular Mass
323.41208
Exact Mass
323.10923318
Charge
0
InChI
InChI=1S/C18H17N3OS/c1-20(2)14-10-8-13(9-11-14)12-16-17(22)21(18(23)19-16)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,19,23)/b16-12+
InChIKey
ANHDDOVYDLLMCS-FOWTUZBSSA-N
Canonic Smiles
CN(c1ccc(cc1)/C=C\1/N=C(N(C1=O)c1ccccc1)S)C
Isomeric Smiles
N1(C(=N/C(=C/c2ccc(N(C)C)cc2)/C1=O)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
6.1572857
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8918128
LogD (pH = 7.4)
3.0870163
Log P
3.8776336
Molar Refractivity
97.4791
Polarizability
36.226803
Polar Surface Area
35.91
Rotatable Bonds
3
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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