5-PHENYL-1H-TETRAZOLE, CALCIUM SALT

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Keyword(s): Plastic additives ; Food Contact Chemicals
Molecule Category Free-form

Structure

InChI Key LIQUIQYZHDBODX-UHFFFAOYSA-N
Smiles [Ca](n1nnnc1c2ccccc2)n3nnnc3c4ccccc4
InChI
InChI=1/2C7H5N4.Ca/c2*1-2-4-6(5-3-1)7-8-10-11-9-7;/h2*1-5H;/q2*-1;+2/rC14H10CaN8/c1-3-7-11(8-4-1)13-16-18-20-22(13)15-23-14(17-19-21-23)12-9-5-2-6-10-12/h1-10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H10CaN8
Molecular Weight 330.07
AlogP 0.92
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 4.0
Polar Surface Area 87.2
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 55719-89-6
NORMAN SUSDAT
CONTENTS