Molecule

ID:17382

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂
Molecular Mass
217.22394
Exact Mass
217.08512661
Charge
0
InChI
InChI=1S/C11H11N3O2/c12-11-3-4-13-14(11)6-8-1-2-9-10(5-8)16-7-15-9/h1-5H,6-7,12H2
InChIKey
NTKYUIFXDRHQNA-UHFFFAOYSA-N
Canonic Smiles
Nc1ccnn1Cc1ccc2c(c1)OCO2
Isomeric Smiles
c12c(ccc(c1)Cn1c(ccn1)N)OCO2
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0057817
LogD (pH = 7.4)
1.0091347
Log P
1.0091776
Molar Refractivity
69.2946
Polarizability
22.107704
Polar Surface Area
62.3
Rotatable Bonds
2
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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