Molecule

ID:39055

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₀INO₄
Molecular Mass
513.32437
Exact Mass
513.04370613
Charge
0
InChI
InChI=1S/C24H20INO4/c25-16-7-5-6-15(12-16)13-22(23(27)28)26-24(29)30-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKey
SSKOJXLIQFVOGC-QFIPXVFZSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)Cc1cccc(c1)I)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)I
Calculated Properties
JChem
Acid pKa
3.1497757
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.3062615
LogD (pH = 7.4)
2.1767206
Log P
5.630588
Molar Refractivity
122.5586
Polarizability
48.5714
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