Molecule

ID:22684

General Information
Structure
Molecular Formula
C₁₇H₂₀N₂O₂
Molecular Mass
284.3529
Exact Mass
284.15247789
Charge
0
InChI
InChI=1S/C17H20N2O2/c1-11-6-4-7-12(2)16(11)21-13(3)17(20)19-15-9-5-8-14(18)10-15/h4-10,13H,18H2,1-3H3,(H,19,20)
InChIKey
NCLMKDVQQOZISG-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Oc1c(C)cccc1C)C)Nc1cccc(c1)N
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1)C(Oc1c(cccc1C)C)C
Calculated Properties
JChem
Acid pKa
12.715767
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.485626
LogD (pH = 7.4)
3.4944255
Log P
3.494541
Molar Refractivity
86.1598
Polarizability
31.992434
Polar Surface Area
64.35
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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