Geometry & MOs

Info

ID:	298593
PubChem CID:	117651599
Reduced:	O3N4C42H60 (1)
Stoich.:	A3B4C42D60 (1)
Weight, g/mol:	533.398128
ΔH_f, kcal/mol:	-104.29
Dipole, Da:	7.48
IP(EA), eV:	-8.36(-0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

18-amino-1,2,8,8,15,22,22-heptamethyl-12-[(E)-prop-1-enyl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid

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

CC1(CCC2(CCC3(C(=C(CC4C3(CCC5C4(CC6=C(C5(C)C)NN=C6N)C)C)C7=CC=C(C=C7)CN8CCOCC8)C2C1)C)C(=O)O)C

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

CC1(CCC2(CCC3(C(=C(CC4C3(CCC5C4(CC6=C(C5(C)C)NN=C6N)C)C)C7=CC=C(C=C7)CN8CCOCC8)C2C1)C)C(=O)O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):