Geometry & MOs

Info

ID:

296858

PubChem CID:

117597277

Reduced:

SN2O10C33H40 (1)

Stoich.:

AB2C10D33E40 (1)

Weight, g/mol:

643.266043

ΔHf, kcal/mol:

-345.8

Dipole, Da:

12.33

IP(EA), eV:

 -8.57(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea;16,17-dimethoxy-6-propan-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one

Drug info:

PubChemData

Smile

CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C.COC1=C(C=C(C=C1)C=CC(=O)O)OC.C(C(C(=O)O)O)(C(=O)O)O

DOS

IR

Vibrations