Geometry & MOs

Info

ID:

334578

PubChem CID:

127253253

Reduced:

N5O7C38H43 (1)

Stoich.:

A5B7C38D43 (1)

Weight, g/mol:

608.295848

ΔHf, kcal/mol:

-168.76

Dipole, Da:

5.08

IP(EA), eV:

 -8.55(-1.28)

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]-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-3-methylpentanamide

Drug info:

PubChemData

Smile

CC[C@@H](C)[C@@H](C(=O)NC1=CC=CC(=C1)C(=O)C2=NC=CN2C)NC3=CC=C4C(=CC3=O)[C@H](CCC5=CC(=C(C(=C54)OC)OC)OC)NC(=O)C

DOS

IR

Vibrations