Geometry & MOs

Info

ID:	441019
PubChem CID:	135232725
Reduced:	N5O30C47H79 (1)
Stoich.:	A5B30C47D79 (1)
Weight, g/mol:	201.126598
ΔH_f, kcal/mol:	-1376.72
Dipole, Da:	19.74
IP(EA), eV:	-9.34(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-ethylcyclohexa-1,5-dien-1-yl)pyrimidin-4-amine

Drug info:

Smile

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)O)NC(=O)C)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)N(C)C(=O)C)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O)O)O

DOS

IR

Vibrations