Geometry & MOs

Info

ID:	375775
PubChem CID:	134221765
Reduced:	NSO3C12H13 (1)
Stoich.:	ABC3D12E13 (1)
Weight, g/mol:	477.154323
ΔH_f, kcal/mol:	-110.93
Dipole, Da:	2.86
IP(EA), eV:	-8.87(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-amino-1-[3-[(E)-4-[4-[(aminomethylamino)methyl]-3-methylphenyl]-1,1,1-trifluorobut-3-en-2-yl]-5-chlorophenyl]pyrimidin-2-one

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)C[C@@H]2C(=O)NC(=O)S2

DOS

IR

Vibrations