Molecule
ID:118743
General Information
Molecular Formula
C₁₄H₁₄N₂OS
Molecular Mass
258.33876
Exact Mass
258.08268408
Charge
0
InChI
InChI=1S/C14H14N2OS/c15-11-5-6-12-10(9-11)3-1-7-16(12)14(17)13-4-2-8-18-13/h2,4-6,8-9H,1,3,7,15H2
InChIKey
XIMYGKBPDPDMOX-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)CCCN2C(=O)c1cccs1
Isomeric Smiles
N1(C(=O)c2sccc2)c2c(cc(cc2)N)CCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4916534
LogD (pH = 7.4)
2.4975338
Log P
2.4976094
Molar Refractivity
74.2083
Polarizability
27.53857
Polar Surface Area
46.33
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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