Geometry & MOs

Info

ID:	244726
PubChem CID:	99381200
Reduced:	BrO2N5H20C21 (1)
Stoich.:	AB2C5D20E21 (1)
Weight, g/mol:	393.156767
ΔH_f, kcal/mol:	34.63
Dipole, Da:	2.66
IP(EA), eV:	-9.12(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-chlorophenyl)-4-[2-(cyclopropylcarbamoylamino)acetyl]-1,4-diazepane-1-carboxamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC1=NN(C=N1)CC2=CC=C(C=C2)Br)NC(=O)/C=C/C3=CC=CC=C3

DOS

IR

Vibrations