Molecule

ID:39072

General Information
Structure
Molecular Formula
C₂₄H₂₂N₂O₄
Molecular Mass
402.44248
Exact Mass
402.15795719
Charge
0
InChI
InChI=1S/C24H22N2O4/c25-16-11-9-15(10-12-16)13-22(23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14,25H2,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKey
VALNSJHHRPSUDO-QFIPXVFZSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)Cc1ccc(cc1)N)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)N
Calculated Properties
JChem
Acid pKa
3.6802819
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.2625022
LogD (pH = 7.4)
0.66725147
Log P
3.1446168
Molar Refractivity
113.8965
Polarizability
44.733284
Polar Surface Area
101.65
Rotatable Bonds
7
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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