Geometry & MOs

Info

ID:

296739

PubChem CID:

117591138

Reduced:

N10O20C81H104 (1)

Stoich.:

A10B20C81D104 (1)

Weight, g/mol:

505.197964

ΔHf, kcal/mol:

-779.9

Dipole, Da:

14.38

IP(EA), eV:

 -8.08(-2.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea;5-hydroxy-2,8-dimethyl-6,9-dihydropyrano[3,2-h][1]benzoxepin-4-one

Drug info:

PubChemData

Smile

CC1C(C(=O)NC(C(=O)C2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCC7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C.COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC

DOS

IR

Vibrations