Molecule

ID:41072

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₄S
Molecular Mass
222.30996
Exact Mass
222.09391747
Charge
0
InChI
InChI=1S/C10H14N4S/c1-14(2)9-5-3-8(4-6-9)7-12-13-10(11)15/h3-7H,1-2H3,(H3,11,13,15)/b12-7+
InChIKey
MUDHKEQEBJQRRG-KPKJPENVSA-N
Canonic Smiles
CN(c1ccc(cc1)/C=N/NC(=S)N)C
Isomeric Smiles
C(=S)(N/N=C/c1ccc(N(C)C)cc1)N
Calculated Properties
JChem
Acid pKa
11.710475
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.108922504
LogD (pH = 7.4)
1.5746465
Log P
1.7733282
Molar Refractivity
68.6612
Polarizability
25.266434
Polar Surface Area
53.65
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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