Molecule

ID:39084

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₃NO₄
Molecular Mass
401.45442
Exact Mass
401.16270822
Charge
0
InChI
InChI=1S/C25H23NO4/c1-16-10-12-17(13-11-16)14-23(24(27)28)26-25(29)30-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,26,29)(H,27,28)/t23-/m1/s1
InChIKey
UXLHLZHGQPDMJQ-HSZRJFAPSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)O)Cc1ccc(cc1)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(ccc(cc1)C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C
Calculated Properties
JChem
Acid pKa
3.9113376
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.6202958
LogD (pH = 7.4)
2.0073678
Log P
5.215065
Molar Refractivity
114.2373
Polarizability
45.36575
Polar Surface Area
75.63
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation