Molecule

ID:61877

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₂
Molecular Mass
219.23982
Exact Mass
219.10077667
Charge
0
InChI
InChI=1S/C11H13N3O2/c12-10-8-6-7(2-3-9(8)13-14-10)11-15-4-1-5-16-11/h2-3,6,11H,1,4-5H2,(H3,12,13,14)
InChIKey
UCRNCTRSYATOQP-UHFFFAOYSA-N
Canonic Smiles
Nc1n[nH]c2c1cc(cc2)C1OCCCO1
Isomeric Smiles
c12c(n[nH]c2ccc(c1)C1OCCCO1)N
Calculated Properties
JChem
Acid pKa
15.261724
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1037818
LogD (pH = 7.4)
1.1049386
Log P
1.1049534
Molar Refractivity
61.3316
Polarizability
23.778318
Polar Surface Area
73.16
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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