Molecule

ID:54842

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₀INO₃
Molecular Mass
459.36157
Exact Mass
459.12704183
Charge
0
InChI
InChI=1S/C20H30NO3.HI/c1-4-20(14-22,15-8-6-5-7-9-15)19(23)24-18-12-16-10-11-17(13-18)21(16,2)3;/h5-9,16-18,22H,4,10-14H2,1-3H3;1H/q+1;/p-1
InChIKey
PIQNXFBDPDECGD-UHFFFAOYSA-M
Canonic Smiles
CCC(c1ccccc1)(C(=O)OC1CC2CCC(C1)[N+]2(C)C)CO.[I-]
Isomeric Smiles
C12CC(CC(CC1)[N+]2(C)C)OC(=O)C(CC)(c1ccccc1)CO.[I-]
Calculated Properties
JChem
Acid pKa
14.788401
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.5905126
LogD (pH = 7.4)
-1.5905123
Log P
-1.5905126
Molar Refractivity
105.832
Polarizability
37.4961
Polar Surface Area
46.53
Rotatable Bonds
6
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