Geometry & MOs

Info

ID:

435787

PubChem CID:

135192406

Reduced:

Cl2F2O3N9H29C30 (1)

Stoich.:

A2B2C3D9E29F30 (1)

Weight, g/mol:

639.22847

ΔHf, kcal/mol:

-92.28

Dipole, Da:

3.08

IP(EA), eV:

 -8.4(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(9R,13S)-13-[4-[2-[amino-[(Z)-2-amino-3,3-difluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(2-hydroxyethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

Drug info:

PubChemData

Smile

CC1CCCC(C2=CC(=CC(=C2)C3=C(C=NN3C(F)F)NC1=O)C(=O)N)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N(/C=C(\N)/Cl)N

DOS

IR

Vibrations