Geometry & MOs

Info

ID:	321026
PubChem CID:	126664469
Reduced:	SF2O4N5C30H41 (1)
Stoich.:	AB2C4D5E30F41 (1)
Weight, g/mol:	607.300382
ΔH_f, kcal/mol:	-194.03
Dipole, Da:	6.77
IP(EA), eV:	-9.3(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3R)-2-amino-N-[4-[2-[(6R,9S)-2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoropyridin-3-yl]-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)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

COC1CCC(CC1)[C@H](C2=CC=C(C=C2)F)[C@@H](C(=O)NC3=CN=CC(=C3CC[C@H]4CN[C@@H]5CCCS(=O)(=O)N4C5)F)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

COC1CCC(CC1)[C@H](C2=CC=C(C=C2)F)[C@@H](C(=O)NC3=CN=CC(=C3CC[C@H]4CN[C@@H]5CCCS(=O)(=O)N4C5)F)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):