Geometry & MOs

Info

ID:	127625
PubChem CID:	51009025
Reduced:	ClN2O3H13C16 (1)
Stoich.:	AB2C3D13E16 (1)
Weight, g/mol:	1372.443992
ΔH_f, kcal/mol:	-50.98
Dipole, Da:	4.39
IP(EA), eV:	-9.18(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43R,44S,45S,46S,47S,48S,49S)-10-[(2-carboxyanilino)methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-15,20,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]benzoic acid

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

CN1[C@H]2C=C[C@@H](C1=O)[C@H]3[C@@H]2C(=O)N(C3=O)C4=CC=C(C=C4)Cl

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

CN1[C@H]2C=C[C@@H](C1=O)[C@H]3[C@@H]2C(=O)N(C3=O)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):