Molecule

ID:123865

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃O₂
Molecular Mass
193.20254
Exact Mass
193.08512661
Charge
0
InChI
InChI=1S/C9H11N3O2/c10-5-8(13)12-7-3-1-6(2-4-7)9(11)14/h1-4H,5,10H2,(H2,11,14)(H,12,13)
InChIKey
SQPFUFBWIOSNBH-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)Nc1ccc(cc1)C(=O)N
Isomeric Smiles
C(=O)(c1ccc(NC(=O)CN)cc1)N
Calculated Properties
JChem
Acid pKa
12.991383
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-3.2355888
LogD (pH = 7.4)
-1.5411947
Log P
-0.8625334
Molar Refractivity
53.3591
Polarizability
19.589754
Polar Surface Area
98.21
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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