Molecule

ID:122641

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃OS
Molecular Mass
273.3534
Exact Mass
273.09358312
Charge
0
InChI
InChI=1S/C14H15N3OS/c1-2-7-17-8-10(18)12(13(17)15)14-16-9-5-3-4-6-11(9)19-14/h3-6H,2,7-8,15H2,1H3
InChIKey
BTRUKYGOJDGLLK-UHFFFAOYSA-N
Canonic Smiles
CCCN1CC(=O)C(=C1N)c1nc2c(s1)cccc2
Isomeric Smiles
C1(=C(N(CC1=O)CCC)N)c1nc2c(s1)cccc2
Calculated Properties
JChem
Acid pKa
4.7309012
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9920784
LogD (pH = 7.4)
0.38280788
Log P
2.8580265
Molar Refractivity
85.1965
Polarizability
29.961576
Polar Surface Area
59.22
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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