Geometry & MOs

Info

ID:	387297
PubChem CID:	134984810
Reduced:	ON2C30H30 (1)
Stoich.:	AB2C30D30 (1)
Weight, g/mol:	540.265794
ΔH_f, kcal/mol:	71.31
Dipole, Da:	1.57
IP(EA), eV:	-8.28(-0.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl (2S)-4-methyl-2-[7-[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]-1-oxo-3,6-dihydro-1,2,7-thiadiazepin-2-yl]pentanoate

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=C2C[C@@H](N3N2[C@@H](C1(C)C)C(=C3C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=C(C=C6)OC

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=C2C[C@@H](N3N2[C@@H](C1(C)C)C(=C3C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=C(C=C6)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):