Geometry & MOs

Info

ID:	377523
PubChem CID:	134223580
Reduced:	N6C49H50 (1)
Stoich.:	A6B49C50 (1)
Weight, g/mol:	200.08373
ΔH_f, kcal/mol:	147.86
Dipole, Da:	0.86
IP(EA), eV:	-8.46(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-hydroxycyclopenta-1,4-dien-1-yl)-(3-methylphenyl)methanone

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC2=C(C=C1)N(C3=C2C=C(C=C3)C(C)(C)C)C4=C(C(=C(C(=C4C#N)N)C#N)N5C6=C(C=C(C=C6)C(C)(C)C)C7=C5C=CC(=C7)C(C)(C)C)C#N

DOS

IR

Vibrations