Molecule

ID:39585

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂S
Molecular Mass
178.2541
Exact Mass
178.05646933
Charge
0
InChI
InChI=1S/C9H10N2S/c1-11(2)6-9(5-10)8-3-4-12-7-8/h3-4,6-7H,1-2H3/b9-6+
InChIKey
DQHNVBOGFFQQJQ-RMKNXTFCSA-N
Canonic Smiles
N#C/C(=C\N(C)C)/c1cscc1
Isomeric Smiles
s1cc(cc1)/C(=C/N(C)C)/C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7899516
LogD (pH = 7.4)
1.7940747
Log P
1.7941275
Molar Refractivity
51.5331
Polarizability
18.992043
Polar Surface Area
27.03
Rotatable Bonds
2
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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