Geometry & MOs

Info

ID:	162075
PubChem CID:	57393525
Reduced:	ClN2O2F6H23C24 (1)
Stoich.:	AB2C2D6E23F24 (1)
Weight, g/mol:	646.292198
ΔH_f, kcal/mol:	-363.42
Dipole, Da:	2.9
IP(EA), eV:	-8.85(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-N-[[2-chloro-5-[(cyclopropylamino)methyl]phenyl]methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-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

C1CN(C[C@@H]([C@@H]1N2CCOCC2)C3=CC=C(C=C3)Cl)C(=O)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

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

C1CN(C[C@@H]([C@@H]1N2CCOCC2)C3=CC=C(C=C3)Cl)C(=O)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):