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January 28, 2026
C7H13N
Datos Químicos de C7H13N
ID
19967
Molecular Scaffold
dnF@@@rRJELijjj@@
Molecular Formula
C7H13N
Elemental Composition %
C: 33.3333333333333%
H: 61.9047619047619%
O: 0%
N: 4.76190476190476%
Weight
111.187
Programa de Cálculo
G16
SMILES
C[C@@H](CC1)[C@@H]1N1CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H13N/c1-6-2-3-7(6)8-4-5-8/h6-7H,2-5H2,1H3/t6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MAVNDXNNSDMLCO-NKWVEPMBSA-N