Geometry & MOs

Info

ID:	176427
PubChem CID:	76047803
Reduced:	N2O4C23H26 (1)
Stoich.:	A2B4C23D26 (1)
Weight, g/mol:	429.314398
ΔH_f, kcal/mol:	-125.88
Dipole, Da:	2.4
IP(EA), eV:	-8.77(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-(4-ethylphenyl)triazole

Drug info:

PubChemData

Smile

CCCN1C2=C(C=CC(=C2)OC)C3(C1=O)CC(NC3C4=CC=CC=C4)C(=O)OC

DOS

IR

Vibrations