Geometry & MOs

Info

ID:	136781
PubChem CID:	52099530
Reduced:	OCl2S2N3C18H19 (1)
Stoich.:	AB2C2D3E18F19 (1)
Weight, g/mol:	380.130697
ΔH_f, kcal/mol:	-14.43
Dipole, Da:	6.44
IP(EA), eV:	-8.66(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[(2-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid

Drug info:

PubChemData

Smile

CCC1=CC2=C(S1)NC(=N[C@@H]2SCC(=O)NC3=C(C(=CC=C3)Cl)Cl)CC

DOS

IR

Vibrations