Molecule

ID:115787

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₂
Molecular Mass
219.23982
Exact Mass
219.10077667
Charge
0
InChI
InChI=1S/C11H13N3O2/c1-15-9-5-2-8(3-6-9)4-7-10-13-14-11(12)16-10/h2-3,5-6H,4,7H2,1H3,(H2,12,14)
InChIKey
QBXMTWRMEHRPCR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CCc1nnc(o1)N
Isomeric Smiles
o1c(nnc1CCc1ccc(cc1)OC)N
Calculated Properties
JChem
Acid pKa
12.983304
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0543109
LogD (pH = 7.4)
1.0543104
Log P
1.0543115
Molar Refractivity
61.3841
Polarizability
22.24241
Polar Surface Area
74.17
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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