Molecule

ID:63506

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇IN₂O₃
Molecular Mass
400.21155
Exact Mass
400.02839041
Charge
0
InChI
InChI=1S/C15H17IN2O3/c1-15(2,3)10-7-9(8-11(16)13(10)21-4)18-6-5-12(19)17-14(18)20/h5-8H,1-4H3,(H,17,19,20)
InChIKey
RFAABRLZVLYULW-UHFFFAOYSA-N
Canonic Smiles
COc1c(I)cc(cc1C(C)(C)C)n1ccc(=O)[nH]c1=O
Isomeric Smiles
c1(OC)c(I)cc(n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
Calculated Properties
JChem
Acid pKa
8.977524
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.34253
LogD (pH = 7.4)
3.331465
Log P
3.342673
Molar Refractivity
89.1352
Polarizability
34.13868
Polar Surface Area
58.64
Rotatable Bonds
3
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