Geometry & MOs

Info

ID:	149013
PubChem CID:	53788684
Reduced:	S2N5O9H21C22 (1)
Stoich.:	A2B5C9D21E22 (1)
Weight, g/mol:	413.365765
ΔH_f, kcal/mol:	-172.02
Dipole, Da:	12.16
IP(EA), eV:	-9.58(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,3aS,3bS,9aR,9bS,11aR)-4,6,9a,11a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one

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

C1=CC=C(C=C1)S(=O)(=O)N(C2=CC(=CC=C2)S(=O)(=O)N(CC3=CC=C(C=C3)[N+](=O)[O-])CC(=O)NO)C(=O)N

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

C1=CC=C(C=C1)S(=O)(=O)N(C2=CC(=CC=C2)S(=O)(=O)N(CC3=CC=C(C=C3)[N+](=O)[O-])CC(=O)NO)C(=O)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):