Molecule

ID:40261

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃OS
Molecular Mass
211.28402
Exact Mass
211.07793305
Charge
0
InChI
InChI=1S/C9H13N3OS/c1-11-2-4-12(5-3-11)9-10-6-8(7-13)14-9/h6-7H,2-5H2,1H3
InChIKey
TUJAFVJUJXMFEG-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cnc(s1)N1CCN(CC1)C
Isomeric Smiles
c1(ncc(s1)C=O)N1CCN(CC1)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.4065527
LogD (pH = 7.4)
1.0943705
Log P
1.1163938
Molar Refractivity
57.5865
Polarizability
21.192307
Polar Surface Area
36.44
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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