Geometry & MOs

Info

ID:	32485
PubChem CID:	7838893
Reduced:	ClN2O4C17H22 (1)
Stoich.:	AB2C4D17E22 (1)
Weight, g/mol:	352.118985
ΔH_f, kcal/mol:	-138.38
Dipole, Da:	5.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.777182
Charge, e:	0

Chem-info

IUPAC name:

2-[(4R,9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-4-yl]-N-(3-chloro-4-methoxyphenyl)acetamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)NC(=O)C[C@@H]2C(=O)OC[C@@H]3[NH+]2CCCC3)Cl

DOS

IR

Vibrations