Geometry & MOs

Info

ID:

379570

PubChem CID:

134445907

Reduced:

ClSO3N5H30C34 (1)

Stoich.:

ABC3D5E30F34 (1)

Weight, g/mol:

504.216428

ΔHf, kcal/mol:

-8.75

Dipole, Da:

7.29

IP(EA), eV:

 -8.63(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-N-(aminomethyl)-4-[[(1S)-1-[5-chloro-3-(3-fluorocyclohexa-1,5-dien-1-yl)-4-oxo-1,2,4a,8a-tetrahydroquinazolin-2-yl]ethyl]amino]-N-methyl-1,4-dihydropyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CC1=CN(C2=NC(=NC(=C2C1=O)NC(C)C3=CC4=C(C(=CC=C4)Cl)C(=O)N3C5=CC=CC=C5)SC)CC6=CC=C(C=C6)OC

DOS

IR

Vibrations