Geometry & MOs

Info

ID:	325855
PubChem CID:	126685310
Reduced:	ClSN4O7C34H47 (1)
Stoich.:	ABC4D7E34F47 (1)
Weight, g/mol:	596.257453
ΔH_f, kcal/mol:	-310.87
Dipole, Da:	5.93
IP(EA), eV:	-9.2(-0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3R)-2-amino-N-[2-[2-(1,4-diazabicyclo[3.3.3]undec-6-yn-2-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-[4-(trifluoromethyl)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

CC(C)[C@H](C1=CC=C(C=C1)Cl)[C@@H](C(=O)NC2=CC=CC=C2CCC3CN(C4CCCS(=O)(=O)N3C4)C(=O)OC(C)(C)C)NC(=O)OC

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@H](C1=CC=C(C=C1)Cl)[C@@H](C(=O)NC2=CC=CC=C2CCC3CN(C4CCCS(=O)(=O)N3C4)C(=O)OC(C)(C)C)NC(=O)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):