Geometry & MOs

Info

ID:

180628

PubChem CID:

76661489

Reduced:

O10C19H30 (3)

Stoich.:

A10B19C30 (3)

Weight, g/mol:

461.187005

ΔHf, kcal/mol:

-1306.67

Dipole, Da:

3.78

IP(EA), eV:

 -8.9(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

propyl 2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate

Drug info:

PubChemData

Smile

CC1C(C2OC(C1OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)COC(C=C(C)C=CC=C(C)C=CC5=C(CCCC5(C)C)C)O)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)OC8C(C(C(O2)C(O8)CO)O)O)O)O)O)O)O)O)O)O)CO)O

DOS

IR

Vibrations