Geometry & MOs

Info

ID:	305103
PubChem CID:	124766527
Reduced:	N3O9C23H31 (1)
Stoich.:	A3B9C23D31 (1)
Weight, g/mol:	443.161184
ΔH_f, kcal/mol:	-374.77
Dipole, Da:	2.99
IP(EA), eV:	-8.49(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,5S,7S)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1(O[C@H]2[C@H](O1)[C@@H](O[C@H]3[C@@H]2OC(O3)(C)C)C(=O)NCC(=O)NCC(=O)NC4=CC=CC=C4OC)C

DOS

IR

Vibrations