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January 28, 2026
C7H11N
Datos Químicos de C7H11N
ID
16491
Molecular Scaffold
dfF@@@RiXSBJjjjpEDI@@
Molecular Formula
C7H11N
Elemental Composition %
C: 36.8421052631579%
H: 57.8947368421053%
O: 0%
N: 5.26315789473684%
Weight
109.171
Programa de Cálculo
G16
SMILES
C[C@@H]1[C@]2(C)N3[C@@H]2[C@@H]1C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12N/c1-4-5-3-8-6(5)7(4,8)2/h4-6,8H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IIGOJTXTOZGDGF-JWXFUTCRSA-N