Geometry & MOs

Info

ID:	298069
PubChem CID:	117647438
Reduced:	FO3N8C27H37 (1)
Stoich.:	AB3C8D27E37 (1)
Weight, g/mol:	631.303079
ΔH_f, kcal/mol:	-124.7
Dipole, Da:	7.76
IP(EA), eV:	-8.84(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[(1S,4S)-2-[[5-carbamoyl-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)pyridin-3-yl]amino]pyridin-2-yl]amino]-4-phenylmethoxycyclohexyl]carbamate

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

CC1=CN(N=C1)C2=CN=CC(=C2)NC3=NC(=C(C=C3C(=O)N)F)N[C@H](CC(C)C)[C@H](C)NC(=O)OC(C)(C)C

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

CC1=CN(N=C1)C2=CN=CC(=C2)NC3=NC(=C(C=C3C(=O)N)F)N[C@H](CC(C)C)[C@H](C)NC(=O)OC(C)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):