Geometry & MOs

Info

ID:	132993
PubChem CID:	51459413
Reduced:	NCl2O4H18C22 (1)
Stoich.:	AB2C4D18E22 (1)
Weight, g/mol:	451.104732
ΔH_f, kcal/mol:	-84.45
Dipole, Da:	7.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.769991
Charge, e:	0

Chem-info

IUPAC name:

(3aS,4S)-6-amino-4-(2-chloro-6-nitrophenyl)-3-(4-propoxyphenyl)-3a,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

Drug info:

PubChemData

Smile

C1C[C@@H](OC1)CN2[C@H](C(=C(C3=CC=C(C=C3)Cl)[O-])C(=O)C2=O)C4=CC=CC=C4Cl

DOS

IR

Vibrations