Geometry & MOs

Info

ID:	415830
PubChem CID:	135088831
Reduced:	ON4C19H28 (1)
Stoich.:	AB4C19D28 (1)
Weight, g/mol:	722.265332
ΔH_f, kcal/mol:	-10.3
Dipole, Da:	3.71
IP(EA), eV:	-8.83(0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,6R,9S,12S,18R)-12-benzyl-16-(3-chlorothiophene-2-carbonyl)-3,9,10-trimethyl-18-phenyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

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=CC(=C(C=C1)C)C(C)NC(=O)CN(C)CCC2=CN(N=C2)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=CC(=C(C=C1)C)C(C)NC(=O)CN(C)CCC2=CN(N=C2)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):