Molecule

ID:62685

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O
Molecular Mass
219.28288
Exact Mass
219.13716218
Charge
0
InChI
InChI=1S/C12H17N3O/c1-13-11(16)12(6-4-7-14-9-12)10-5-2-3-8-15-10/h2-3,5,8,14H,4,6-7,9H2,1H3,(H,13,16)
InChIKey
WTCQQGAWCIBBBV-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)C1(CCCNC1)c1ccccn1
Isomeric Smiles
C1(C(=O)NC)(c2ncccc2)CNCCC1
Calculated Properties
JChem
Acid pKa
15.4936075
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.756071
LogD (pH = 7.4)
-1.3321128
Log P
0.31086925
Molar Refractivity
61.7073
Polarizability
24.321695
Polar Surface Area
54.02
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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