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January 28, 2026
C7H6N2
Datos Químicos de C7H6N2
ID
37993
Molecular Scaffold
diu@@@KIHhdTpnijjijHEBRX`_pTXRUgX
Molecular Formula
C7H6N2
Elemental Composition %
C: 46.6666666666667%
H: 40%
O: 0%
N: 13.3333333333333%
Weight
118.139
Programa de Cálculo
G16
SMILES
C=C([CH]1)[C@H]2N3[C@@]1[N][CH][C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9N2/c1-4-2-6-8-3-5-7(4)9(5)6/h2-3,5-9H,1H2/t5-,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BSBMZVSKDLKYOM-VQVTYTSYSA-N