Geometry & MOs

Info

ID:

326062

PubChem CID:

126686303

Reduced:

OSN8C28H34 (1)

Stoich.:

ABC8D28E34 (1)

Weight, g/mol:

564.218657

ΔHf, kcal/mol:

83.04

Dipole, Da:

7.16

IP(EA), eV:

 -8.39(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(9S)-7-(4-chlorophenyl)-4-(cyanomethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCCN4CCN(CC4)C)C5=CC=C(C=C5)C#N)C

DOS

IR

Vibrations