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Chemical ID: 7027654
Chemical ID:
7027654
Name [?]:
9-bromo-6-(2-chlorophenyl)-4-isopropoxy-2,5-diazabicyclo[5.4.0]undeca-5,8,10,12-tetraen-3-one
SMILES [?]:
CC(C)OC1C(=O)Nc2ccc(cc2C(=N1)c3ccccc3Cl)Br
InChi [?]:
InChI=1/C18H16BrClN2O2/c1-10(2)24-18-17(23)21-15-8-7-11(19)9-13(15)16(22-18)12-5-3-4-6-14(12)20/h3-10,18H,1-2H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,3,19,20,18,21,11,10,13,2,12,17,14,22,9,15,6,5,24,23,8,16,7,4/E:(1,2)/rA:24cCCCOCCONCCCCCCCNCCCCCCClBr/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s14;s5d15;s15;s17;d18;s19;d20;d17s21;s22;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16BrClN2O2 |
All Atoms: | 40 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.45879 |
Area: | 529.816 |
Solvation: | -3.78661 |
Coulombic: | -38.6695 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 407.689 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.61 |
LogP (Chemaxon): | 5.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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