Geometry & MOs

Info

ID:	115727
PubChem CID:	50532061
Reduced:	ClN6O6C33H45 (1)
Stoich.:	AB6C6D33E45 (1)
Weight, g/mol:	579.20486
ΔH_f, kcal/mol:	-256.3
Dipole, Da:	8.55
IP(EA), eV:	-8.66(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-(3-carbamoyl-4-chloroanilino)-1-oxopropan-2-yl]-N-[2-[(3-fluorophenyl)carbamoyl]-6-methylphenyl]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

CCCNC(=O)C1=C(C=CC(=C1)NC(=O)CN2CCC(CC2)C(=O)NCCC(=O)NC3=C(C=CC(=C3)C(=O)NCC(C)C)OC)Cl

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

CCCNC(=O)C1=C(C=CC(=C1)NC(=O)CN2CCC(CC2)C(=O)NCCC(=O)NC3=C(C=CC(=C3)C(=O)NCC(C)C)OC)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):