Molecule

ID:74112

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃N₃OS
Molecular Mass
187.26262
Exact Mass
187.07793305
Charge
0
InChI
InChI=1S/C7H13N3OS/c1-2-3-4-5-10-6(11)8-9-7(10)12/h2-5H2,1H3,(H,8,11)(H,9,12)
InChIKey
ZQEYBERLQAZZPC-UHFFFAOYSA-N
Canonic Smiles
CCCCCn1c(O)nnc1S
Isomeric Smiles
n1c(n(CCCCC)c(n1)O)S
Calculated Properties
JChem
Acid pKa
7.6980925
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.041953
LogD (pH = 7.4)
1.8702124
Log P
2.0446098
Molar Refractivity
51.5376
Polarizability
19.097952
Polar Surface Area
50.94
Rotatable Bonds
4
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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