Geometry & MOs

Info

ID:	307787
PubChem CID:	125309199
Reduced:	BrFSN2O2H18C23 (1)
Stoich.:	ABCD2E2F18G23 (1)
Weight, g/mol:	394.083268
ΔH_f, kcal/mol:	-26.95
Dipole, Da:	6.53
IP(EA), eV:	-9.11(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S,7aS)-6-amino-3-(2-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-4,7a-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

Drug info:

PubChemData

Smile

C1CCC2=C3C(=NC(=NC3=O)C4=C(C=CC(=C4)Br)OCC5=CC=C(C=C5)F)S[C@H]2C1

DOS

IR

Vibrations