Molecule

ID:40371

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O
Molecular Mass
217.267
Exact Mass
217.12151212
Charge
0
InChI
InChI=1S/C12H15N3O/c1-2-3-4-11-14-15-12(16-11)9-5-7-10(13)8-6-9/h5-8H,2-4,13H2,1H3
InChIKey
XPIHSQYFSYJQEZ-UHFFFAOYSA-N
Canonic Smiles
CCCCc1nnc(o1)c1ccc(cc1)N
Isomeric Smiles
n1c(oc(n1)CCCC)c1ccc(N)cc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8627956
LogD (pH = 7.4)
1.8632618
Log P
1.8632678
Molar Refractivity
75.0552
Polarizability
24.135971
Polar Surface Area
64.94
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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