Molecule

ID:76770

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃OS
Molecular Mass
271.33752
Exact Mass
271.07793305
Charge
0
InChI
InChI=1S/C14H13N3OS/c15-6-10-11(9-2-1-5-17-7-9)13(19-14(10)16)12(18)8-3-4-8/h1-2,5,7-8,11,13H,3-4,16H2/t11-,13+/m0/s1
InChIKey
DOJRLNXJRUOLGY-WCQYABFASA-N
Canonic Smiles
N#CC1=C(N)S[C@H]([C@H]1c1cccnc1)C(=O)C1CC1
Isomeric Smiles
O=C([C@H]1[C@@H](c2cccnc2)C(=C(S1)N)C#N)C1CC1
Calculated Properties
JChem
Acid pKa
16.661173
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3206475
LogD (pH = 7.4)
1.3986081
Log P
1.399724
Molar Refractivity
83.9254
Polarizability
28.438187
Polar Surface Area
79.77
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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