Geometry & MOs

Info

ID:	47429
PubChem CID:	10532619
Reduced:	N3O9C37H55 (1)
Stoich.:	A3B9C37D55 (1)
Weight, g/mol:	684.223139
ΔH_f, kcal/mol:	-417.17
Dipole, Da:	9.22
IP(EA), eV:	-9.24(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

zinc;(1R,7S,10R,16S,19R,25S,28R,34S)-39,43-diaza-40,46-diazanidatridecacyclo[32.2.2.27,10.216,19.225,28.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]octatetraconta-2(33),3(39),4,6(11),8,12,14(43),15(20),17,21,23,26,29,31,35-pentadecaene

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

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1C(=O)O[C@@H](C(C)C)C(=O)N2[C@H](C(=CC2=O)OC)CC3=CC=CC=C3)OC)N(C)C(=O)OC(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

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1C(=O)O[C@@H](C(C)C)C(=O)N2[C@H](C(=CC2=O)OC)CC3=CC=CC=C3)OC)N(C)C(=O)OC(C)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):