Geometry & MOs

Info

ID:

161748

PubChem CID:

57392534

Reduced:

N14O29C75H96 (1)

Stoich.:

A14B29C75D96 (1)

Weight, g/mol:

336.147393

ΔHf, kcal/mol:

-1287.81

Dipole, Da:

20.5

IP(EA), eV:

 -8.6(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-methyl-3-(4-methylpiperazine-1-carbonyl)benzo[h]chromen-2-one

Drug info:

PubChemData

Smile

CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)N

DOS

IR

Vibrations