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Chemical ID: 4840577
Chemical ID:
4840577
Name [?]:
(9-bromo-3-oxo-6-phenyl-2,5-diazabicyclo[5.4.0]undeca-5,8,10,12-tetraen-4-yl) acetate
SMILES [?]:
CC(=O)OC1C(=O)Nc2ccc(cc2C(=N1)c3ccccc3)Br
InChi [?]:
InChI=1/C17H13BrN2O3/c1-10(21)23-17-16(22)19-14-8-7-12(18)9-13(14)15(20-17)11-5-3-2-4-6-11/h2-9,17H,1H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,20,19,21,18,22,11,10,13,2,17,12,14,9,15,6,5,23,8,16,3,7,4/E:(3,4)(5,6)/rA:23cCCOOCCONCCCCCCCNCCCCCCBr/rB:s1;d2;s2;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s14;s5d15;s15;s17;d18;s19;d20;d17s21;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13BrN2O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.39075 |
Area: | 509.304 |
Solvation: | -3.34185 |
Coulombic: | -47.6476 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 373.201 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.33 |
LogP (Chemaxon): | 3.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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