Geometry & MOs

Info

ID:	442822
PubChem CID:	135256439
Reduced:	N5O5C25H33 (1)
Stoich.:	A5B5C25D33 (1)
Weight, g/mol:	283.02079
ΔH_f, kcal/mol:	-134.64
Dipole, Da:	6.6
IP(EA), eV:	-8.62(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)but-3-en-1-amine

Drug info:

PubChemData

Smile

C[C@H](C=C)C(=O)NC1=C(N(N=C1)C)C2=CC(=NC3=C2OCCO3)[C@H](CC=C)NC(=O)OC(C)(C)C

DOS

IR

Vibrations