Geometry & MOs

Info

ID:	338010
PubChem CID:	127258633
Reduced:	N5O8C25H33 (1)
Stoich.:	A5B8C25D33 (1)
Weight, g/mol:	424.173332
ΔH_f, kcal/mol:	-322.85
Dipole, Da:	4.35
IP(EA), eV:	-9.56(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

butyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate

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

CCC(C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)C2=CC=CN2

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

CCC(C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)C2=CC=CN2

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):