Geometry & MOs

Info

ID:	16230
PubChem CID:	462348
Reduced:	N2O7C31H42 (1)
Stoich.:	A2B7C31D42 (1)
Weight, g/mol:	554.299202
ΔH_f, kcal/mol:	-232.24
Dipole, Da:	1.27
IP(EA), eV:	-8.73(0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-4,7-bis[(3,5-dimethoxyphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one

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

COC1=CC(=CC(=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3CC3)CC4CC4)CC5=CC(=CC(=C5)OC)OC)O)O)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

COC1=CC(=CC(=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3CC3)CC4CC4)CC5=CC(=CC(=C5)OC)OC)O)O)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):