Geometry & MOs

Info

ID:	448606
PubChem CID:	135292185
Reduced:	O2N5C29H33 (1)
Stoich.:	A2B5C29D33 (1)
Weight, g/mol:	532.356597
ΔH_f, kcal/mol:	66.61
Dipole, Da:	7.99
IP(EA), eV:	-8.75(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-[2-cyclopropyl-6-[3-cyclopropyl-4-(1-cyclopropylbut-1-enyl)piperazin-1-yl]-5-ethylpyridin-3-yl]-3-ethenyl-1H-1-benzazepine

Drug info:

PubChemData

Smile

CC1CN(CCN1C(=O)CCO)C2=C(C=C(C(=N2)C3CC3)C/C=C\C=C\4/C(=C)C=CC(=N4)C=C)C#N

DOS

IR

Vibrations