Molecule

ID:27720

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃S
Molecular Mass
169.24734
Exact Mass
169.06736837
Charge
0
InChI
InChI=1S/C7H11N3S/c1-3-5-10-6(4-2)8-9-7(10)11/h3H,1,4-5H2,2H3,(H,9,11)
InChIKey
XZBZKFSXOSSXLY-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1CC
Isomeric Smiles
n1(c(nnc1CC)S)CC=C
Calculated Properties
JChem
Acid pKa
7.9570823
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4484509
LogD (pH = 7.4)
1.348508
Log P
1.4503077
Molar Refractivity
49.8391
Polarizability
18.21661
Polar Surface Area
30.71
Rotatable Bonds
3
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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