Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H6N2
Datos Químicos de C7H6N2
ID
34508
Molecular Scaffold
dnf@@@RieLrbZjjd`dIEd@
Molecular Formula
C7H6N2
Elemental Composition %
C: 46.6666666666667%
H: 40%
O: 0%
N: 13.3333333333333%
Weight
118.139
Programa de Cálculo
G16
SMILES
N#CC1=C[C@@H]2N3[C@H]1C[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7N2/c8-3-4-1-6-7-2-5(4)9(6)7/h1,5-7,9H,2H2/t5-,6+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QSQSIQRYHFPLDV-RRKCRQDMSA-N