Geometry & MOs

Info

ID:

334243

PubChem CID:

127252795

Reduced:

N4O7C25H26 (1)

Stoich.:

A4B7C25D26 (1)

Weight, g/mol:

681.316249

ΔHf, kcal/mol:

-153.59

Dipole, Da:

10.13

IP(EA), eV:

 -8.13(-1.21)

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-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide

Drug info:

PubChemData

Smile

COC1=C(C=C2C=CN(C(=O)CC2=C1)CC(=O)N3C[C@H]4C[C@@H](C3)C5=CC=C(C(=O)N5C4)[N+](=O)[O-])OC

DOS

IR

Vibrations