Geometry & MOs

Info

ID:	178214
PubChem CID:	76295886
Reduced:	ClSO2N4C25H27 (1)
Stoich.:	ABC2D4E25F27 (1)
Weight, g/mol:	491.187878
ΔH_f, kcal/mol:	-4.2
Dipole, Da:	3.02
IP(EA), eV:	-9.2(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2C(=C(C(=N2)C)C=CC(=O)N3CCC(CC3)NC(=O)C4=CSC=C4)Cl

DOS

IR

Vibrations