4-THIA-1-AZABICYCLO [3.2.0] HEPTANE -2-CABOXYLIC ACID, 6-[[[3-(2,6- DICHLOROPHENYL)-5-METHYL-4-ISOXAZOLYL] CARBONYL] AMINO]-3,3- DIMETHYL-7-OXO-, MONOSODIUM SALT, MONOHYDRATE, [2S-(2ALPHA, 5ALPHA, 6-BETA)]-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key YFAGHNZHGGCZAX-JKIFEVAISA-N
Smiles O.[Na+].Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C([O-])=O)c4c(Cl)cccc4Cl;CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=C(Cl)C=CC=C1Cl;[Na+].Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C([O-])=O)c4c(Cl)cccc4Cl
InChI
InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H17Cl2N3O5S1
Molecular Weight 469.03
AlogP 3.78
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 116.23
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 13412-64-1
NORMAN SUSDAT
CONTENTS