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January 28, 2026
C7H7N
Datos Químicos de C7H7N
ID
20222
Molecular Scaffold
dav@@@RigSLjf[jjfjXIBQYJcH@
Molecular Formula
C7H7N
Elemental Composition %
C: 46.6666666666667%
H: 46.6666666666667%
O: 0%
N: 6.66666666666667%
Weight
105.14
Programa de Cálculo
G16
SMILES
C1=C[C@H]2N3[C@H]4[C@@H]1[C@@H]2[C@@H]34
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8N/c1-2-4-5-3(1)6-7(5)8(4)6/h1-8H/t3-,4+,5-,6+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CNWOLPOKMRSTJY-PJEQPVAWSA-N