Geometry & MOs

Info

ID:

309626

PubChem CID:

126551145

Reduced:

ClSO3N6H23C24 (1)

Stoich.:

ABC3D6E23F24 (1)

Weight, g/mol:

523.203341

ΔHf, kcal/mol:

-31.34

Dipole, Da:

6.12

IP(EA), eV:

 -8.41(-1.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-1-[2-[4-[3-(aminomethyl)azetidin-1-yl]-2-methylquinazolin-7-yl]sulfanyl-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine

Drug info:

PubChemData

Smile

CCC1=C(C2=C(N1)N=C(N=C2N3CC[C@@H](C3)N)SC4=CC5=NC(=C(C=C5C=C4)C(=O)C)C(=O)O)Cl

DOS

IR

Vibrations