Geometry & MOs

Info

ID:	84220
PubChem CID:	49865059
Reduced:	SN2Cl3O5C32H37 (1)
Stoich.:	AB2C3D5E32F37 (1)
Weight, g/mol:	633.19279
ΔH_f, kcal/mol:	-166.46
Dipole, Da:	4.28
IP(EA), eV:	-8.76(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)pyridin-4-yl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide

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)Cl)OCCOC2=CC=C(C=C2)C[C@H](CN)C(=O)N(CC3=C(C=CC(=C3)CCS(=O)(=O)C)Cl)C4CC4)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

CC1=CC(=C(C(=C1)Cl)OCCOC2=CC=C(C=C2)C[C@H](CN)C(=O)N(CC3=C(C=CC(=C3)CCS(=O)(=O)C)Cl)C4CC4)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):