Geometry & MOs

Info

ID:

334602

PubChem CID:

127253277

Reduced:

N5O6C32H41 (1)

Stoich.:

A5B6C32D41 (1)

Weight, g/mol:

655.336984

ΔHf, kcal/mol:

-127.09

Dipole, Da:

7.48

IP(EA), eV:

 -8.68(-1.2)

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-[3-(1H-benzimidazol-2-yl)propyl]-3-methylpentanamide

Drug info:

PubChemData

Smile

CC[C@@H](C)[C@@H](C(=O)NCCN1C=CN=C1)NC2=CC=C3C(=CC2=O)[C@H](CCC4=CC(=C(C(=C43)OC)OC)OC)NC(=O)C

DOS

IR

Vibrations