Molecule

ID:117087

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂OS
Molecular Mass
182.2428
Exact Mass
182.05138395
Charge
0
InChI
InChI=1S/C8H10N2OS/c11-8-7(9-3-4-10-8)6-2-1-5-12-6/h1-2,5,7,9H,3-4H2,(H,10,11)
InChIKey
BBACKDMGYMXYLE-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCNC1c1cccs1
Isomeric Smiles
C1(C(=O)NCCN1)c1sccc1
Calculated Properties
JChem
Acid pKa
13.8221655
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.25559852
LogD (pH = 7.4)
0.36180893
Log P
0.37962413
Molar Refractivity
46.7757
Polarizability
18.374338
Polar Surface Area
41.13
Rotatable Bonds
1
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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