Geometry & MOs

Info

ID:	188021
PubChem CID:	77654140
Reduced:	ClOF2N6C35H45 (1)
Stoich.:	ABC2D6E35F45 (1)
Weight, g/mol:	691.203602
ΔH_f, kcal/mol:	-95.39
Dipole, Da:	8.99
IP(EA), eV:	-8.6(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-[1-(aminomethyl)cyclohexyl]sulfanyl-7-benzyl-3-methyl-1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-4,5-dihydropurine-2,6-dione;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1CCC(CC1)C2(CCN(CC2)C(=O)C(CC3=CC=C(C=C3)Cl)C4(CCC(CC4)NC5=CC(=C(C=C5)F)F)N)CN6C=NC=N6

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1CCC(CC1)C2(CCN(CC2)C(=O)C(CC3=CC=C(C=C3)Cl)C4(CCC(CC4)NC5=CC(=C(C=C5)F)F)N)CN6C=NC=N6

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):