Geometry & MOs

Info

ID:	103847
PubChem CID:	50077429
Reduced:	ClO4N5C34H40 (1)
Stoich.:	AB4C5D34E40 (1)
Weight, g/mol:	615.261232
ΔH_f, kcal/mol:	-146.82
Dipole, Da:	12.81
IP(EA), eV:	-8.47(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-1-[1-[2-methyl-5-(phenylcarbamoyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxamide

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=C(C=C(C=C1)C(=O)NC2=CC=CC=C2)NC(=O)C(C)N3CCC(CC3)C(=O)NC4=C(C=C(C=C4)Cl)C(=O)NCC(C)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=C(C=C(C=C1)C(=O)NC2=CC=CC=C2)NC(=O)C(C)N3CCC(CC3)C(=O)NC4=C(C=C(C=C4)Cl)C(=O)NCC(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):