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January 28, 2026
C7H7N
Datos Químicos de C7H7N
ID
5753
Molecular Scaffold
daV@@@RierbZnjYjdqU@@
Molecular Formula
C7H7N
Elemental Composition %
C: 46.6666666666667%
H: 46.6666666666667%
O: 0%
N: 6.66666666666667%
Weight
105.14
Programa de Cálculo
G16
SMILES
C([C@@H]12)[C@@H]2n2c1ccc2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7N/c1-2-6-5-4-7(5)8(6)3-1/h1-3,5,7H,4H2/t5-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QCEPAVSQQQQJJD-CAHLUQPWSA-N