Geometry & MOs

Info

ID:	318390
PubChem CID:	126651066
Reduced:	BrNS2O6C16H24 (1)
Stoich.:	ABC2D6E16F24 (1)
Weight, g/mol:	1021.307654
ΔH_f, kcal/mol:	-256.15
Dipole, Da:	6.8
IP(EA), eV:	-9.4(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[[7-[[5-[bis(carboxymethyl)amino]-4-[(1S,2R)-2-[2-[bis(carboxymethyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-2-nitrophenyl]methoxy]-2-oxochromene-3-carbonyl]amino]cyclohexyl]-(carboxymethyl)amino]acetic acid

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)(C)OC(=O)C(C)(CCNCC1=C(SC(=C1)Br)C(=O)O)S(=O)(=O)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)(C)OC(=O)C(C)(CCNCC1=C(SC(=C1)Br)C(=O)O)S(=O)(=O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):