Molecule

ID:30140

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃N₃OS
Molecular Mass
187.26262
Exact Mass
187.07793305
Charge
0
InChI
InChI=1S/C7H13N3OS/c1-2-4-11-5-3-6-9-10-7(8)12-6/h2-5H2,1H3,(H2,8,10)
InChIKey
NYONJKZIQKEVTO-UHFFFAOYSA-N
Canonic Smiles
CCCOCCc1nnc(s1)N
Isomeric Smiles
s1c(nnc1CCOCCC)N
Calculated Properties
JChem
Acid pKa
14.910922
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.66888523
LogD (pH = 7.4)
0.668902
Log P
0.6689022
Molar Refractivity
50.429
Polarizability
18.261225
Polar Surface Area
61.03
Rotatable Bonds
5
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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