Molecule

ID:21519

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₂
Molecular Mass
219.23982
Exact Mass
219.10077667
Charge
0
InChI
InChI=1S/C11H13N3O2/c12-9-4-2-1-3-8(9)11(16)14-6-5-13-10(15)7-14/h1-4H,5-7,12H2,(H,13,15)
InChIKey
OHLNGCFPKOPOOS-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN(C1)C(=O)c1ccccc1N
Isomeric Smiles
C(=O)(N1CC(=O)NCC1)c1c(N)cccc1
Calculated Properties
JChem
Acid pKa
13.996872
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.18522987
LogD (pH = 7.4)
-0.18450524
Log P
-0.1844959
Molar Refractivity
60.4647
Polarizability
22.179842
Polar Surface Area
75.43
Rotatable Bonds
1
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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