Molecule

ID:101403

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O
Molecular Mass
205.2563
Exact Mass
205.12151212
Charge
0
InChI
InChI=1S/C11H15N3O/c1-9-6-12-7-11(13-9)14-4-2-10(8-15)3-5-14/h6-8,10H,2-5H2,1H3
InChIKey
KWDJDKVUDZLNOD-UHFFFAOYSA-N
Canonic Smiles
O=CC1CCN(CC1)c1cncc(n1)C
Isomeric Smiles
N1(c2nc(cnc2)C)CCC(C=O)CC1
Calculated Properties
JChem
Acid pKa
14.755748
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.28561014
LogD (pH = 7.4)
0.2862586
Log P
0.28626692
Molar Refractivity
58.5343
Polarizability
21.839998
Polar Surface Area
46.09
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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