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January 28, 2026
C7H11N
Datos Químicos de C7H11N
ID
19613
Molecular Scaffold
dfF@@@RiXSBJjjjHEDQD`@
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@H]2[C@@H](C)N3[C@H]2[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12N/c1-3-5-4(2)8-6(3)7(5)8/h3-8H,1-2H3/t3-,4+,5-,6+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KFQDWSUSFCDKNG-PJEQPVAWSA-N