Molecule

ID:39016

General Information
Structure
Molecular Formula
C₂₅H₂₁NO₄
Molecular Mass
399.43854
Exact Mass
399.14705816
Charge
0
InChI
InChI=1S/C25H21NO4/c27-24(28)23-13-16-7-1-2-8-17(16)14-26(23)25(29)30-15-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h1-12,22-23H,13-15H2,(H,27,28)/t23-/m1/s1
InChIKey
LIRBCUNCXDZOOU-HSZRJFAPSA-N
Canonic Smiles
OC(=O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)C[C@@H](N(C2)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7727962
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9480731
LogD (pH = 7.4)
1.4018823
Log P
4.676547
Molar Refractivity
112.6474
Polarizability
44.70569
Polar Surface Area
66.84
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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