Geometry & MOs

Info

ID:	162012
PubChem CID:	57393329
Reduced:	SP3N7O17C29H44 (1)
Stoich.:	AB3C7D17E29F44 (1)
Weight, g/mol:	390.113506
ΔH_f, kcal/mol:	-846.88
Dipole, Da:	18.33
IP(EA), eV:	-8.86(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)urea

Drug info:

PubChemData

Smile

CCC/C=C/C#CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O

DOS

IR

Vibrations