Geometry & MOs

Info

ID:

435812

PubChem CID:

135192487

Reduced:

ClO2N9C29H34 (1)

Stoich.:

AB2C9D29E34 (1)

Weight, g/mol:

628.231329

ΔHf, kcal/mol:

41.32

Dipole, Da:

0.57

IP(EA), eV:

 -8.48(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (E)-3-amino-2-[[4-chloro-2-[1-(3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl)-6-oxopyrimidin-4-yl]phenyl]iminomethyl]prop-2-enoate

Drug info:

PubChemData

Smile

CC1CCCC(C2=NC=CC(=C2)C(=NC)/C(=C\N)/NC1=O)N3C=NC(=C(C3=O)C)C4=C(C=CC(=C4)Cl)N(/C=C\N)N

DOS

IR

Vibrations