Geometry & MOs

Info

ID:	222717
PubChem CID:	85332086
Reduced:	BrN2S2O4C19H21 (1)
Stoich.:	AB2C2D4E19F21 (1)
Weight, g/mol:	483.248169
ΔH_f, kcal/mol:	-90.64
Dipole, Da:	4.22
IP(EA), eV:	-8.83(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[6-[3-(azepan-2-ylamino)prop-1-enylidene]-4-oxoquinazolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Drug info:

PubChemData

Smile

CC1(C(N(CCS1)S(=O)(=O)C2=CC=C(C=C2)C3=CC=CC=C3Br)C(=O)NO)C

DOS

IR

Vibrations