Geometry & MOs

Info

ID:	44758
PubChem CID:	10505769
Reduced:	SN2O4C29H34 (1)
Stoich.:	AB2C4D29E34 (1)
Weight, g/mol:	507.209098
ΔH_f, kcal/mol:	-105.63
Dipole, Da:	5.76
IP(EA), eV:	-8.41(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-(2H-tetrazol-5-ylamino)pentanoate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(CCCCCN2C(=O)C3=CC=CC=C3C2=O)(C#N)SC4CCCCC4)OC

DOS

IR

Vibrations