Molecule

ID:19196

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O
Molecular Mass
179.21902
Exact Mass
179.10586205
Charge
0
InChI
InChI=1S/C9H13N3O/c10-5-3-7-12-9(13)8-4-1-2-6-11-8/h1-2,4,6H,3,5,7,10H2,(H,12,13)
InChIKey
PNAOGJLKKQKQDU-UHFFFAOYSA-N
Canonic Smiles
NCCCNC(=O)c1ccccn1
Isomeric Smiles
C(=O)(c1ncccc1)NCCCN
Calculated Properties
JChem
Acid pKa
14.583913
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.5298364
LogD (pH = 7.4)
-2.8057265
Log P
-0.521284
Molar Refractivity
50.3194
Polarizability
19.320242
Polar Surface Area
68.01
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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