Geometry & MOs

Info

ID:	131819
PubChem CID:	51264813
Reduced:	ClOSN2C16H17 (1)
Stoich.:	ABCD2E16F17 (1)
Weight, g/mol:	316.178693
ΔH_f, kcal/mol:	-0.42
Dipole, Da:	3.11
IP(EA), eV:	-9.17(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one

Drug info:

PubChemData

Smile

C1CCCN(CC1)C(=O)C2=CSC(=N2)C3=CC(=CC=C3)Cl

DOS

IR

Vibrations