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1,2-dihydro-2-oxopyrimidin-5-yl-5-boronic acid |
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ID: B187226 CAS:373384-19-1 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1([B](O)O)c[nH]c(=O)nc1 FORMULA: C4H5BN2O3
MASS: 139.9051
EXACT MASS: 140.0393224
INTERATOMIC DISTANCES
C 1 C 2 N 3 N 4 B 5 C 6
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C 1 0.0000
C 2 1.4915 0.0000
N 3 1.2917 0.7458 0.0000
N 4 1.2915 0.7504 1.2956 0.0000
B 5 0.7468 2.2383 1.9735 1.9736 0.0000
C 6 0.7458 1.2917 1.4915 0.7432 1.2935 0.0000
C 7 0.7432 1.2956 0.7504 1.4958 1.2875 1.2915
O 8 2.2420 0.7504 1.2956 1.3000 2.9887 1.9776
O 9 1.2900 2.6875 2.2363 2.5815 0.7417 1.9713
O 10 1.2958 2.6928 2.5875 2.2383 0.7504 1.4951
C 7 O 8 O 9 O 10
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C 7 0.0000
O 8 1.9818 0.0000
O 9 1.4859 3.4208 0.0000
O 10 1.9735 3.4260 1.2921 0.0000
ATOMIC CHARGES
C 1 0.0000000000
C 2 0.0000000000
N 3 0.0000000000
N 4 0.0000000000
B 5 0.0000000000
C 6 0.0000000000
C 7 0.0000000000
O 8 0.0000000000
O 9 0.0000000000
O 10 0.0000000000
BOND ANGLES
2 4 6 Car Nar Car 119.717
4 6 1 Nar Car Car 120.301
6 4 2 Car Nar Car 119.717
4 2 3 Nar Car Nar 119.982
TORSION ANGLES
8 2 3 7 179.974
4 2 3 7 0.026
2 3 7 1 0.026
2 4 6 1 0.026
9 5 1 6 179.974
9 5 1 7 0.026
10 5 1 6 0.026
10 5 1 7 179.974
4 6 1 5 179.974
4 6 1 7 0.026
3 7 1 5 179.974
3 7 1 6 0.026
6 4 2 3 0.026
6 4 2 8 179.974
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