Molecule

ID:60461

General Information
Structure
Molecular Formula
C₁₁H₁₇N₃O
Molecular Mass
207.27218
Exact Mass
207.13716218
Charge
0
InChI
InChI=1S/C11H17N3O/c1-3-10(11(15)14-12)13-9-6-4-5-8(2)7-9/h4-7,10,13H,3,12H2,1-2H3,(H,14,15)
InChIKey
POOICFPNCNQPSZ-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)NN)Nc1cccc(c1)C
Isomeric Smiles
C(=O)(C(Nc1cc(ccc1)C)CC)NN
Calculated Properties
JChem
Acid pKa
13.113797
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.4240937
LogD (pH = 7.4)
1.425281
Log P
1.425297
Molar Refractivity
62.7018
Polarizability
23.23248
Polar Surface Area
67.15
Rotatable Bonds
4
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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