Molecule

ID:74105

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃N₃OS
Molecular Mass
187.26262
Exact Mass
187.07793305
Charge
0
InChI
InChI=1S/C7H13N3OS/c1-3-5(2)4-10-6(11)8-9-7(10)12/h5H,3-4H2,1-2H3,(H,8,11)(H,9,12)
InChIKey
AKGVWZSXUPKWRF-UHFFFAOYSA-N
Canonic Smiles
CCC(Cn1c(O)nnc1S)C
Isomeric Smiles
n1c(S)n(CC(C)CC)c(n1)O
Calculated Properties
JChem
Acid pKa
7.697372
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9623528
LogD (pH = 7.4)
1.7903584
Log P
1.9650139
Molar Refractivity
51.4082
Polarizability
19.09794
Polar Surface Area
50.94
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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