Geometry & MOs

Info

ID:	47366
PubChem CID:	10531921
Reduced:	N2O8C35H44 (1)
Stoich.:	A2B8C35D44 (1)
Weight, g/mol:	394.180053
ΔH_f, kcal/mol:	-325.39
Dipole, Da:	3.08
IP(EA), eV:	-8.41(0.0)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[4-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-2-methoxycarbonylphenyl]methyl-dimethylsulfanium

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

CCOC(=O)[C@H]([C@H](C1=CN(C2=CC=CC=C21)CC3=CC=CC=C3)C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)NC(=O)OCC=C

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

CCOC(=O)[C@H]([C@H](C1=CN(C2=CC=CC=C21)CC3=CC=CC=C3)C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)NC(=O)OCC=C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):