Geometry & MOs

Info

ID:	325905
PubChem CID:	126685503
Reduced:	ClN2O4C25H29 (1)
Stoich.:	AB2C4D25E29 (1)
Weight, g/mol:	653.26141
ΔH_f, kcal/mol:	-152.72
Dipole, Da:	2.11
IP(EA), eV:	-9.46(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3R)-2-amino-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(6R,9S)-2,2-dioxo-2lambda6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoropyridin-3-yl]-3-(4-ethoxycyclohexyl)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

C[C@@H]1CC(C[C@@H](O1)C)[C@H](C2=CC=C(C=C2)Cl)[C@@H](C(=O)N3[C@H](COC3=O)C4=CC=CC=C4)N

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

C[C@@H]1CC(C[C@@H](O1)C)[C@H](C2=CC=C(C=C2)Cl)[C@@H](C(=O)N3[C@H](COC3=O)C4=CC=CC=C4)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):