Geometry & MOs

Info

ID:	36557
PubChem CID:	8008686
Reduced:	ON4C24H31 (1)
Stoich.:	AB4C24D31 (1)
Weight, g/mol:	423.174726
ΔH_f, kcal/mol:	22.82
Dipole, Da:	5.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.979148
Charge, e:	0

Chem-info

IUPAC name:

(5S,7R)-3-chloro-N-[2-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]adamantane-1-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)NC(=O)[C@@H](C2=CC=CC=C2)[NH2+]CCCN3C(=CC(=N3)C)C

DOS

IR

Vibrations