Molecule

ID:47769

General Information
Structure
Molecular Formula
C₁₀H₁₃N₃O
Molecular Mass
191.22972
Exact Mass
191.10586205
Charge
0
InChI
InChI=1S/C10H13N3O/c11-8-1-3-9(4-2-8)13-6-5-12-10(14)7-13/h1-4H,5-7,11H2,(H,12,14)
InChIKey
PZAWODZZVTUFBG-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN(C1)c1ccc(cc1)N
Isomeric Smiles
N1(CC(=O)NCC1)c1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
14.553378
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.48207515
LogD (pH = 7.4)
-0.034647714
Log P
-0.024444463
Molar Refractivity
56.0215
Polarizability
20.455452
Polar Surface Area
58.36
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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