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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
37270
Molecular Scaffold
dim@@@yJf~SDHfX^FjjjjDEDRXbeIdL@
Molecular Formula
C7H8N2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 0%
N: 11.7647058823529%
Weight
120.155
Programa de Cálculo
G16
SMILES
N([C@@H]12)[C@H]2[C@H]2N3[C@@H]4[C@H]2[C@H]1[C@H]34
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9N2/c8-3-1-2-5(4(3)8)9-6(1)7(2)9/h1-9H/t1-,2+,3-,4-,5+,6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VBHXIHSHNBWIIL-IXVMIGKRSA-N