Geometry & MOs

Info

ID:

50557

PubChem CID:

12013104

Reduced:

N3O4H31C40 (1)

Stoich.:

A3B4C31D40 (1)

Weight, g/mol:

617.231456

ΔHf, kcal/mol:

-17.29

Dipole, Da:

8.47

IP(EA), eV:

 -8.55(-1.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R)-2-[(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]-2-phenylethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

Drug info:

PubChemData

Smile

C[C@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OC[C@@H](C3=CC=CC=C3)NC4=C5C=CC=C6C5=C(C=C4)C(=O)N7C6=NC8=CC=CC=C87

DOS

IR

Vibrations