Molecule

ID:83035

General Information
Structure
Molecular Formula
C₂₄H₂₁N₂O₄P
Molecular Mass
432.408301
Exact Mass
432.12389379
Charge
0
InChI
InChI=1S/C24H21N2O4P/c1-18-14-15-19(17-22(18)26(27)28)25-24(23-13-8-16-30-23)31(29,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-17,24-25H,1H3
InChIKey
PVHHSNQNMMZOQZ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1C)NC(P(=O)(c1ccccc1)c1ccccc1)c1ccco1
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(c1ccco1)Nc1ccc(c(c1)[N+](=O)[O-])C
Calculated Properties
JChem
Acid pKa
12.771547
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
6.0178
LogD (pH = 7.4)
6.0177984
Log P
6.0178
Molar Refractivity
121.7714
Polarizability
45.987732
Polar Surface Area
88.06
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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