Geometry & MOs

Info

ID:	416942
PubChem CID:	135090840
Reduced:	SO7N9C36H45 (1)
Stoich.:	AB7C9D36E45 (1)
Weight, g/mol:	677.342463
ΔH_f, kcal/mol:	-178.97
Dipole, Da:	13.57
IP(EA), eV:	-8.32(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]-1,3-benzodioxole-5-carboxamide

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

C[C@H]1C(=O)N(CCN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N[C@@H](C(=O)N(CC(=O)N1)C)CC3=CNC4=CC=CC=C43)CC(C)C)C(=O)C5=NOC(=C5)C)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

C[C@H]1C(=O)N(CCN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N[C@@H](C(=O)N(CC(=O)N1)C)CC3=CNC4=CC=CC=C43)CC(C)C)C(=O)C5=NOC(=C5)C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):