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January 28, 2026
C5H7N3
Datos Químicos de C5H7N3
ID
12903
Molecular Scaffold
gJx@@eLmcUUH`@
Molecular Formula
C5H7N3
Elemental Composition %
C: 33.3333333333333%
H: 46.6666666666667%
O: 0%
N: 20%
Weight
109.132
Programa de Cálculo
G16
SMILES
N[C@@]1([C@@H]2C#N)[C@H]2NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N3/c6-1-3-4-5(3,7)2-8-4/h3-4,8H,2,7H2/t3-,4-,5+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MEFJIKXWOSWCRF-WDCZJNDASA-N