Molecule

ID:39090

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₁NO₅
Molecular Mass
415.43794
Exact Mass
415.14197278
Charge
0
InChI
InChI=1S/C25H21NO5/c27-17-10-9-15-12-23(24(28)29)26(13-16(15)11-17)25(30)31-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-11,22-23,27H,12-14H2,(H,28,29)/t23-/m1/s1
InChIKey
ZBLZSUJEVZOPJV-HSZRJFAPSA-N
Canonic Smiles
Oc1ccc2c(c1)CN([C@H](C2)C(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1c(cc2c(c1)C[C@@H](N(C2)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O)O
Calculated Properties
JChem
Acid pKa
3.5890794
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.4670348
LogD (pH = 7.4)
1.0216935
Log P
4.3729815
Molar Refractivity
114.6283
Polarizability
45.29992
Polar Surface Area
87.07
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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