|
sodium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate |
|
|
|
ID: BBC/461 CAS:15307-79-6 Supplier:Aronis SMILES:N(c1c(Cl)cccc1Cl)c1c(CC(=O)[O-])cccc1.[Na+] FORMULA: C14H10Cl2NNaO2
MASS: 318.1305
EXACT MASS: 316.9986282
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
N 1 0.0000
C 2 1.3287 0.0000
C 3 1.3335 2.3043 0.0000
C 4 2.3040 3.5171 2.6667 0.0000
C 5 2.3000 3.5148 1.3293 2.3029 0.0000
C 6 2.2947 1.3250 2.6497 4.5987 3.9790 0.0000
C 7 2.2917 1.3206 3.5097 3.9774 4.5917 2.2972
C 8 2.6616 3.9903 2.3112 1.3293 1.3333 4.7889
O 9 1.3334 2.3041 2.3123 1.3286 2.6591 3.5132
O 10 3.5145 4.6008 3.9917 1.3250 3.5142 5.7842
Cl 11 2.6500 2.3020 2.2854 4.7840 3.5027 1.3329
Cl 12 2.6505 2.3004 3.9839 3.5017 4.7792 3.5155
Na 13 4.7154 5.2250 5.7342 3.4749 5.7451 6.5500
C 14 3.9862 2.6574 4.7922 6.0899 6.0889 2.3083
C 15 2.3106 2.6684 1.3291 3.9958 2.3034 2.3043
C 16 3.5084 2.2959 4.6002 5.3056 5.7843 2.6612
C 17 3.5053 2.2926 3.9748 5.7841 5.3040 1.3251
C 18 3.5154 4.6042 2.3000 3.5161 1.3293 4.7865
C 19 3.9899 4.7969 2.6564 4.6063 2.3034 4.6042
C 20 3.5247 3.9977 2.3034 4.8002 2.6625 3.5220
C 7 C 8 O 9 O 10 Cl 11 Cl 12
------------------------------------------------------------------
C 7 0.0000
C 8 4.7836 0.0000
O 9 2.6488 2.3041 0.0000
O 10 4.7801 2.2978 2.2968 0.0000
Cl 11 3.5129 4.5966 3.9834 6.0789 0.0000
Cl 12 1.3334 4.5916 2.2875 3.9696 4.6022 0.0000
Na 13 4.6891 4.7584 3.4416 2.6507 7.3117 3.4062
C 14 2.3067 6.6477 4.7920 7.0280 3.5277 3.5240
C 15 3.9890 3.5248 3.5287 5.3208 1.3190 4.7969
C 16 1.3282 6.0835 3.9769 6.0754 3.9941 2.3011
C 17 2.6541 6.0835 4.5967 6.8934 2.3042 3.9876
C 18 5.7827 2.3029 3.9884 4.6007 3.9753 6.0790
C 19 6.0855 3.5194 4.7971 5.7917 3.5099 6.6403
C 20 5.3183 3.9958 4.6157 6.0946 2.3001 6.0943
Na 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
Na 13 0.0000
C 14 6.9301 0.0000
C 15 6.9700 4.6126 0.0000
C 16 5.6797 1.3376 4.7987 0.0000
C 17 7.2962 1.3364 3.5125 2.3085 0.0000
C 18 6.9904 7.0337 2.6564 6.9001 6.0810 0.0000
C 19 8.0353 6.9126 2.3000 7.0340 5.7894 1.3291
C 20 8.0285 5.8044 1.3293 6.0989 4.6043 2.3034
C 19 C 20
----------------------
C 19 0.0000
C 20 1.3293 0.0000
ATOMIC CHARGES
N 1 0.0000000000
C 2 0.0000000000
C 3 0.0000000000
C 4 0.0000000000
C 5 0.0000000000
C 6 0.0000000000
C 7 0.0000000000
C 8 0.0000000000
O 9 -0.5000000000
O 10 -0.5000000000
Cl 11 0.0000000000
Cl 12 0.0000000000
Na 13 0.0000000000
C 14 0.0000000000
C 15 0.0000000000
C 16 0.0000000000
C 17 0.0000000000
C 18 0.0000000000
C 19 0.0000000000
C 20 0.0000000000
BOND ANGLES
14 17 6 Car Car Car 120.291
17 6 2 Car Car Car 119.788
18 19 20 Car Car Car 120.103
19 20 15 Car Car Car 119.795
6 17 14 Car Car Car 120.291
17 14 16 Car Car Car 119.385
20 19 18 Car Car Car 120.103
19 18 5 Car Car Car 120.103
TORSION ANGLES
6 2 1 3 0.026
7 2 1 3 179.974
5 3 1 2 179.974
15 3 1 2 0.026
9 4 8 5 0.026
10 4 8 5 179.974
8 5 3 1 0.026
8 5 3 15 179.974
18 5 3 1 179.974
18 5 3 15 0.026
11 6 2 1 0.026
11 6 2 7 179.974
17 6 2 1 179.974
17 6 2 7 0.026
12 7 2 1 0.026
12 7 2 6 179.974
16 7 2 1 179.974
16 7 2 6 0.026
4 8 5 3 0.026
4 8 5 18 179.974
17 14 16 7 0.026
20 15 3 1 179.974
20 15 3 5 0.026
14 16 7 2 0.026
14 16 7 12 179.974
14 17 6 2 0.026
14 17 6 11 179.974
19 18 5 3 0.026
19 18 5 8 179.974
18 19 20 15 0.026
19 20 15 3 0.026
6 17 14 16 0.026
20 19 18 5 0.026
|