Geometry & MOs

Info

ID:	13757
PubChem CID:	397930
Reduced:	N2O3C36H38 (1)
Stoich.:	A2B3C36D38 (1)
Weight, g/mol:	546.288243
ΔH_f, kcal/mol:	-10.2
Dipole, Da:	6.47
IP(EA), eV:	-9.0(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]ethyl acridine-4-carboxylate

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=NCCOC(=O)C5=CC=CC6=CC7=CC=CC=C7N=C65)CC[C@H]34

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=NCCOC(=O)C5=CC=CC6=CC7=CC=CC=C7N=C65)CC[C@H]34

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):