Geometry & MOs

Info

ID:	306756
PubChem CID:	125240909
Reduced:	N2O4C15H22 (1)
Stoich.:	A2B4C15D22 (1)
Weight, g/mol:	345.18009
ΔH_f, kcal/mol:	-119.91
Dipole, Da:	3.44
IP(EA), eV:	-9.21(0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,8aR)-5-(cyclopropylcarbamoyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid

Drug info:

PubChemData

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COCCNC(=O)[C@@H]1C[C@@H]2[C@@H](O1)CCN2CC3=COC=C3

DOS

IR

Vibrations