Geometry & MOs

Info

ID:

296736

PubChem CID:

117591015

Reduced:

ClFNO5C43H55 (1)

Stoich.:

ABCD5E43F55 (1)

Weight, g/mol:

584.312934

ΔHf, kcal/mol:

-285.94

Dipole, Da:

4.63

IP(EA), eV:

 -9.11(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea;17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol

Drug info:

PubChemData

Smile

CCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C.C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F

DOS

IR

Vibrations