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4-[4-(dimethylamino)benzylidene]-2-methyl-1,3-oxazol-5(4H)-one |
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ID: BBC/388 CAS:1787-23-1 Supplier:Aronis SMILES:C1(=C\c2ccc(N(C)C)cc2)\N=C(OC1=O)C FORMULA: C13H14N2O2
MASS: 230.2625
EXACT MASS: 230.1055277
INTERATOMIC DISTANCES
C 1 N 2 C 3 O 4 C 5 C 6
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C 1 0.0000
N 2 1.3339 0.0000
C 3 1.3318 2.1478 0.0000
O 4 2.1541 2.1445 1.3273 0.0000
C 5 2.1562 1.3238 2.1502 1.3287 0.0000
C 6 1.3287 2.3760 2.3738 3.4430 3.4443 0.0000
O 7 2.3758 3.4429 1.3337 2.3681 3.4420 2.9039
C 8 4.7980 4.7585 6.1205 6.7737 6.0592 3.9920
N 9 6.1012 5.9528 7.4294 8.0227 7.2206 5.3248
C 10 2.2959 2.7774 3.5566 4.4246 4.0651 1.3262
C 11 3.9962 3.6700 5.3219 5.7771 4.9180 3.5251
C 12 4.6042 4.9350 5.8476 6.7259 6.2568 3.5154
C 13 2.6633 2.4501 3.9895 4.4968 3.7539 2.3101
C 14 3.5107 4.1099 4.6680 5.6645 5.3902 2.2958
C 15 3.4395 2.3589 3.4344 2.3654 1.3242 4.6782
C 16 7.0308 7.0542 8.3342 9.0540 8.3536 6.0867
C 17 6.6577 6.2470 7.9831 8.3841 7.4167 6.0990
O 7 C 8 N 9 C 10 C 11 C 12
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O 7 0.0000
C 8 6.8864 0.0000
N 9 8.2183 1.3328 0.0000
C 10 4.2244 2.6658 3.9986 0.0000
C 11 6.2753 1.3329 2.3083 2.3092 0.0000
C 12 6.3780 1.3333 2.3091 2.3084 2.3092 0.0000
C 13 4.9588 2.3084 3.5261 1.3333 1.3329 2.6658
C 14 5.0883 2.3092 3.5270 1.3329 2.6667 1.3329
C 15 4.6764 6.7543 7.7899 5.1140 5.4984 7.1607
C 16 8.9835 2.2958 1.3221 4.7934 3.5138 2.6549
C 17 8.9181 2.3019 1.3250 4.8005 2.6616 3.5196
C 13 C 14 C 15 C 16 C 17
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C 13 0.0000
C 14 2.3092 0.0000
C 15 4.5274 6.4454 0.0000
C 16 4.6042 3.9878 9.0098 0.0000
C 17 3.9945 4.6111 7.7686 2.2957 0.0000
ATOMIC CHARGES
C 1 0.1598479683
N 2 -0.2084794466
C 3 0.3647064845
O 4 -0.4058632816
C 5 0.2097861220
C 6 0.0258103160
O 7 -0.2427348671
C 8 0.0479372792
N 9 -0.3040652526
C 10 0.0017929027
C 11 0.0145191608
C 12 0.0145191608
C 13 0.0013195786
C 14 0.0013195786
C 15 0.0951132152
C 16 0.1122355406
C 17 0.1122355406
BOND ANGLES
4 5 2 O3 C2 N2 107.890
5 2 1 C2 N2 C2 108.446
8 11 13 Car Car Car 119.976
11 13 10 Car Car Car 120.012
2 5 4 N2 C2 O3 107.890
5 4 3 C2 O3 C2 108.102
13 11 8 Car Car Car 119.976
11 8 12 Car Car Car 120.012
TORSION ANGLES
5 2 1 3 0.026
5 2 1 6 179.974
4 3 1 2 0.026
4 3 1 6 179.974
7 3 1 2 179.974
7 3 1 6 0.026
5 4 3 1 0.026
5 4 3 7 179.974
15 5 2 1 179.974
4 5 2 1 0.026
10 6 1 2 0.026
10 6 1 3 179.974
9 8 12 14 179.974
11 8 12 14 0.026
16 9 8 12 0.026
16 9 8 11 179.974
17 9 8 12 179.974
17 9 8 11 0.026
13 10 6 1 0.026
14 10 6 1 179.974
8 11 13 10 0.026
8 12 14 10 0.026
11 13 10 6 179.974
11 13 10 14 0.026
12 14 10 6 179.974
12 14 10 13 0.026
2 5 4 3 0.026
15 5 4 3 179.974
13 11 8 12 0.026
13 11 8 9 179.974
CHIRAL ATOMS
N 9 is chiral: counterclockwise
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