Molecule

ID:39503

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₅NO₄
Molecular Mass
427.4917
Exact Mass
427.17835829
Charge
0
InChI
InChI=1S/C27H25NO4/c29-25(30)27(19-8-2-1-3-9-19)14-16-28(17-15-27)26(31)32-18-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,24H,14-18H2,(H,29,30)
InChIKey
JWEBOBGECOQGTL-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccc(cc1)C1(CCN(CC1)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
4.0880733
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5600448
LogD (pH = 7.4)
1.8787764
Log P
4.9851747
Molar Refractivity
121.8732
Polarizability
48.397312
Polar Surface Area
66.84
Rotatable Bonds
5
Lipinski's Rule of Five
true
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