Geometry & MOs

Info

ID:	10802
PubChem CID:	108151
Reduced:	SN3O4C12H17 (2)
Stoich.:	AB3C4D12E17 (2)
Weight, g/mol:	598.187954
ΔH_f, kcal/mol:	-273.38
Dipole, Da:	3.23
IP(EA), eV:	-8.52(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-amino-5-[2-[2-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]amino]ethyldisulfanyl]ethylamino]-5-oxopentanoic 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

CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)NCCSSCCNC(=O)CC[C@@H](C(=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

CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)NCCSSCCNC(=O)CC[C@@H](C(=O)O)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):