Molecule

ID:53833

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁N₃O₂
Molecular Mass
263.33544
Exact Mass
263.16337693
Charge
0
InChI
InChI=1S/C14H21N3O2/c1-10-5-7-11(8-6-10)9-12(15)16-17-13(18)19-14(2,3)4/h5-8H,9H2,1-4H3,(H2,15,16)(H,17,18)
InChIKey
KSXJNMKMMYHZNI-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)N/N=C(/Cc1ccc(cc1)C)\N
Isomeric Smiles
c1c(ccc(c1)C/C(=N/NC(=O)OC(C)(C)C)/N)C
Calculated Properties
JChem
Acid pKa
8.969213
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.4545212
LogD (pH = 7.4)
2.4603658
Log P
2.4711025
Molar Refractivity
74.7033
Polarizability
28.746613
Polar Surface Area
76.71
Rotatable Bonds
5
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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