Geometry & MOs

Info

ID:

84063

PubChem CID:

49863965

Reduced:

SN12O25C70H96 (1)

Stoich.:

AB12C25D70E96 (1)

Weight, g/mol:

197.068808

ΔHf, kcal/mol:

-1098.35

Dipole, Da:

8.87

IP(EA), eV:

 -8.37(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-amino-1-(3,4,5-trihydroxyphenyl)propan-2-one

Drug info:

PubChemData

Smile

CC1=C2C=CC(=C(C2=C(C3=C1C[C@H]4[C@@H](C(=O)/C(=C(\N)/O)/C(=O)[C@]4(C3=O)O)N(C)C)O)O)NC(=O)COCCOCCOCCNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC(=O)O)N

DOS

IR

Vibrations