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January 28, 2026
C7H13N
Datos Químicos de C7H13N
ID
8422
Molecular Scaffold
gJx@@eKEcUThe@@
Molecular Formula
C7H13N
Elemental Composition %
C: 33.3333333333333%
H: 61.9047619047619%
O: 0%
N: 4.76190476190476%
Weight
111.187
Programa de Cálculo
G16
SMILES
CC1(C)[C@H]2N(C)[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H13N/c1-7(2)4-5-6(7)8(5)3/h5-6H,4H2,1-3H3/t5-,6-,8?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CJSUXDOVJXAETJ-LPBDRPKESA-N