Geometry & MOs

Info

ID:

143645

PubChem CID:

53242072

Reduced:

Cl2O4N8H42C47 (1)

Stoich.:

A2B4C8D42E47 (1)

Weight, g/mol:

678.354111

ΔHf, kcal/mol:

7.27

Dipole, Da:

7.19

IP(EA), eV:

 -8.75(-0.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-amino-N-[2-[[4-fluoro-3-[1-[1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethyl]-3-methylbutanamide

Drug info:

PubChemData

Smile

CC(=O)N[C@H](C1=CC=CC=C1Cl)C(=O)N2CCC[C@H]2C3=NC4=C(N3)C=C(C=C4)C#CC5=CC=C(C=C5)C6=CN=C(N6)[C@@H]7CC(=C)CN7C(=O)[C@@H](C8=CC=CC=C8Cl)NC(=O)C

DOS

IR

Vibrations