Molecule

ID:59103

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃S
Molecular Mass
205.27944
Exact Mass
205.06736837
Charge
0
InChI
InChI=1S/C10H11N3S/c1-7-2-4-8(5-3-7)6-9-12-13-10(11)14-9/h2-5H,6H2,1H3,(H2,11,13)
InChIKey
NKGWYLDUGQTJMM-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)Cc1nnc(s1)N
Isomeric Smiles
s1c(nnc1Cc1ccc(cc1)C)N
Calculated Properties
JChem
Acid pKa
14.884278
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.074427
LogD (pH = 7.4)
2.0744417
Log P
2.074442
Molar Refractivity
59.7667
Polarizability
21.493105
Polar Surface Area
51.8
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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