Molecule

ID:60807

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O
Molecular Mass
217.267
Exact Mass
217.12151212
Charge
0
InChI
InChI=1S/C12H15N3O/c13-12(15-8-4-5-9-15)14-11(16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H2,13,14,16)
InChIKey
WUUKIFPZWFWSBN-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)NC(=N)N1CCCC1
Isomeric Smiles
C(=N)(NC(=O)c1ccccc1)N1CCCC1
Calculated Properties
JChem
Acid pKa
12.911079
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.028814064
LogD (pH = 7.4)
1.3285053
Log P
1.4941599
Molar Refractivity
73.5834
Polarizability
23.501158
Polar Surface Area
56.19
Rotatable Bonds
1
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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