Molecule

ID:24291

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O
Molecular Mass
179.21902
Exact Mass
179.10586205
Charge
0
InChI
InChI=1S/C9H13N3O/c10-9(13)3-5-12-7-8-2-1-4-11-6-8/h1-2,4,6,12H,3,5,7H2,(H2,10,13)
InChIKey
YPTSYWFJVWRLQY-UHFFFAOYSA-N
Canonic Smiles
NC(=O)CCNCc1cccnc1
Isomeric Smiles
C(=O)(CCNCc1cnccc1)N
Calculated Properties
JChem
Acid pKa
16.033491
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.6772223
LogD (pH = 7.4)
-2.0555582
Log P
-0.7780244
Molar Refractivity
49.7553
Polarizability
19.525879
Polar Surface Area
68.01
Rotatable Bonds
5
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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