Geometry & MOs

Info

ID:	321004
PubChem CID:	126664395
Reduced:	ClFSN4O4C32H46 (1)
Stoich.:	ABCD4E4F32G46 (1)
Weight, g/mol:	664.234254
ΔH_f, kcal/mol:	-188.03
Dipole, Da:	4.91
IP(EA), eV:	-8.28(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,2S)-1-(3,5-difluorophenyl)-3-[2-[2-[(7R,10S)-2,2-dihydroxy-2lambda4-thia-1,8-diazabicyclo[5.3.1]undecan-10-yl]ethyl]-3-fluoroanilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamic acid

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

CCOC1CCC(CC1)[C@H](C2=CC=C(C=C2)Cl)[C@@H](C(=O)NC3=C(C(=CC=C3)F)CC[C@H]4CN[C@@H]5CCCS(N4C5)(O)O)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

CCOC1CCC(CC1)[C@H](C2=CC=C(C=C2)Cl)[C@@H](C(=O)NC3=C(C(=CC=C3)F)CC[C@H]4CN[C@@H]5CCCS(N4C5)(O)O)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):