Geometry & MOs

Info

ID:	215791
PubChem CID:	85085260
Reduced:	N11O61C120H207 (1)
Stoich.:	A11B61C120D207 (1)
Weight, g/mol:	114.031694
ΔH_f, kcal/mol:	-2863.11
Dipole, Da:	22.49
IP(EA), eV:	-9.76(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-hydroxy-4-oxopent-2-enal

Drug info:

Smile

CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)OC4(CC(C(C(O4)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)CO)OCCCCCCNC(=O)CCCCCNC(=O)CCC(CCC(=O)NCCCCCC(=O)NCCCCCCOC5CCC(C(O5)CO)OC6C(CCC(O6)CO)O)(CCC(=O)NCCCCCC(=O)NCCCCCCOC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9(CC(C(C(O9)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)OC1C(C(C(C(O1)C)O)O)O)NC(=O)C)[N+](=O)[O-])NC(=O)C)O)O)O

DOS

IR

Vibrations