Molecule

ID:101470

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂OS
Molecular Mass
182.2428
Exact Mass
182.05138395
Charge
0
InChI
InChI=1S/C8H10N2OS/c11-6-7-5-9-8(12-7)10-3-1-2-4-10/h5-6H,1-4H2
InChIKey
CFFWKLLEEVWNLE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cnc(s1)N1CCCC1
Isomeric Smiles
c1(ncc(s1)C=O)N1CCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.675013
LogD (pH = 7.4)
1.675071
Log P
1.6750717
Molar Refractivity
49.0774
Polarizability
17.83387
Polar Surface Area
33.2
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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