Geometry & MOs

Info

ID:	440115
PubChem CID:	135230015
Reduced:	SCl2N2O4C33H46 (1)
Stoich.:	AB2C2D4E33F46 (1)
Weight, g/mol:	616.283463
ΔH_f, kcal/mol:	-199.6
Dipole, Da:	6.72
IP(EA), eV:	-8.57(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2,2,4,4,5-pentamethylhexyl)cyclopentanecarbonyl]amino]butanoic 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

CC(C)(C)C(C)(C)CC(C)(C)CC1(CCCC1)C(=O)N[C@@H](CC2=CC=C(C=C2)NC(=O)C3=C(C=CC=C3Cl)Cl)S(=O)O

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

CC(C)(C)C(C)(C)CC(C)(C)CC1(CCCC1)C(=O)N[C@@H](CC2=CC=C(C=C2)NC(=O)C3=C(C=CC=C3Cl)Cl)S(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):