Geometry & MOs

Info

ID:	175403
PubChem CID:	75898619
Reduced:	ON3C18H34 (1)
Stoich.:	AB3C18D34 (1)
Weight, g/mol:	453.206385
ΔH_f, kcal/mol:	-52.46
Dipole, Da:	5.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754090
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

Drug info:

PubChemData

Smile

CC1CCCC(N1C(=O)CN2CCCC(C2)[NH+]3CCCC3)C

DOS

IR

Vibrations