Geometry & MOs

Info

ID:	85021
PubChem CID:	49871348
Reduced:	NO6C18H25 (1)
Stoich.:	AB6C18D25 (1)
Weight, g/mol:	369.178752
ΔH_f, kcal/mol:	-251.02
Dipole, Da:	2.0
IP(EA), eV:	-9.3(0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2S)-2-[(S)-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(prop-2-enoylamino)methyl]pent-4-enoate

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

CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)[C@H](CC(=O)O)NCC3=CC=CC=C3)OC)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

CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)[C@H](CC(=O)O)NCC3=CC=CC=C3)OC)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):