Geometry & MOs

Info

ID:

434957

PubChem CID:

135176055

Reduced:

ClO2N6C38H39 (1)

Stoich.:

AB2C6D38E39 (1)

Weight, g/mol:

523.178646

ΔHf, kcal/mol:

41.42

Dipole, Da:

2.01

IP(EA), eV:

 -8.3(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-16-chloro-13-fluoro-7-methyl-19-(4-prop-2-enoylpiperazin-1-yl)-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-9(14),10,12,15,17,19,22-heptaen-21-one

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1C2=NC3=C(O2)C(=CC(=C3)CN4CCCCC4)Cl)C5=C(C(=CC=C5)NC6=NC=CC7=CC(=CN=C76)CNCCO)C

DOS

IR

Vibrations