Geometry & MOs

Info

ID:	416372
PubChem CID:	135089385
Reduced:	O5N6C30H40 (1)
Stoich.:	A5B6C30D40 (1)
Weight, g/mol:	607.300599
ΔH_f, kcal/mol:	-191.22
Dipole, Da:	4.17
IP(EA), eV:	-9.5(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,5R,8R)-14-(1,3-benzodioxole-5-carbonyl)-2-benzyl-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone

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[C@@H](C(=O)NCCCN(CCCC(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)C(=O)C3=CN=CC=C3)C(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[C@@H](C(=O)NCCCN(CCCC(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)C(=O)C3=CN=CC=C3)C(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):