Geometry & MOs

Info

ID:	424685
PubChem CID:	135123604
Reduced:	O2N7C34H45 (1)
Stoich.:	A2B7C34D45 (1)
Weight, g/mol:	628.258023
ΔH_f, kcal/mol:	8.94
Dipole, Da:	9.4
IP(EA), eV:	-8.78(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-1-(3-aminopyrazol-1-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propan-1-one

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

CC[C@@H]1CN(CC2=C(O1)C=CN=C2)CC3=C(C=CC(=C3)[C@@H](C4=C(C5=C(C=C4)N(N=N5)C)C)C(C)(C)C(=O)NCCNC)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

CC[C@@H]1CN(CC2=C(O1)C=CN=C2)CC3=C(C=CC(=C3)[C@@H](C4=C(C5=C(C=C4)N(N=N5)C)C)C(C)(C)C(=O)NCCNC)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):