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Chemical ID: 7027656
Chemical ID:
7027656
Name [?]:
9-bromo-4-butoxy-6-(2-chlorophenyl)-2,5-diazabicyclo[5.4.0]undeca-5,8,10,12-tetraen-3-one
SMILES [?]:
CCCCOC1C(=O)Nc2ccc(cc2C(=N1)c3ccccc3Cl)Br
InChi [?]:
InChI=1/C19H18BrClN2O2/c1-2-3-10-25-19-18(24)22-16-9-8-12(20)11-14(16)17(23-19)13-6-4-5-7-15(13)21/h4-9,11,19H,2-3,10H2,1H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,2,3,20,21,19,22,12,11,4,14,13,18,15,23,10,16,7,6,25,24,9,17,8,5/rA:25cCCCCOCCONCCCCCCCNCCCCCCClBr/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s15;s6d16;s16;s18;d19;s20;d21;d18s22;s23;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18BrClN2O2 |
All Atoms: | 43 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4733 |
Area: | 571.961 |
Solvation: | -3.82572 |
Coulombic: | -39.3657 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 421.715 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.08 |
LogP (Chemaxon): | 5.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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