Geometry & MOs

Info

ID:

334985

PubChem CID:

127253791

Reduced:

N3O5C23H25 (1)

Stoich.:

A3B5C23D25 (1)

Weight, g/mol:

644.284614

ΔHf, kcal/mol:

-146.13

Dipole, Da:

3.8

IP(EA), eV:

 -8.45(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pentanamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)C2CCCN2C(=O)C[C@@H]3C(=O)NC4=CC=CC=C4C(=O)N3)OC

DOS

IR

Vibrations