Molecule

ID:22754

General Information
Structure
Molecular Formula
C₁₇H₂₀N₂O₃
Molecular Mass
300.3523
Exact Mass
300.14739251
Charge
0
InChI
InChI=1S/C17H20N2O3/c1-11-4-5-13(18)10-16(11)19-17(20)12(2)22-15-8-6-14(21-3)7-9-15/h4-10,12H,18H2,1-3H3,(H,19,20)
InChIKey
SDEQJMFJVJXYBZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)OC(C(=O)Nc1cc(N)ccc1C)C
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1C)C(Oc1ccc(cc1)OC)C
Calculated Properties
JChem
Acid pKa
12.7783375
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.799095
LogD (pH = 7.4)
2.823131
Log P
2.8234482
Molar Refractivity
87.5818
Polarizability
32.74062
Polar Surface Area
73.58
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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