Molecule

ID:110528

General Information
Structure
Molecular Formula
C₄H₉Al₂ClN₄O₇
Molecular Mass
314.552936
Exact Mass
313.97905359
Charge
0
InChI
InChI=1S/C4H6N4O3.2Al.ClH.4H2O/c5-3(10)6-1-2(9)8-4(11)7-1;;;;;;;/h1H,(H5,5,6,7,8,9,10,11);;;1H;4*1H2/q;2*+3;;;;;/p-6
InChIKey
IMZDRXBSGZPLDE-UHFFFAOYSA-H
Canonic Smiles
O[Al](NC(=O)NC1NC(=O)NC1=O)Cl.O[Al](O)O
Isomeric Smiles
O[Al](O)O.O[Al](Cl)NC(=O)NC1NC(=O)NC1=O
Calculated Properties
JChem
Acid pKa
8.578771
H Acceptors
4
H Donor
5
LogD (pH = 5.5)
-2.5837457
LogD (pH = 7.4)
-3.9049633
Log P
-1.9303
Molar Refractivity
39.9234
Polarizability
17.676754
Polar Surface Area
119.56
Rotatable Bonds
2
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
References
Bioactivity
Navigation