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Chemical ID: 7966392
Chemical ID:
7966392
Name [?]:
(5-bromo-2-hydroxy-phenyl)-[8-(2-furyl)-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl]-methanone
SMILES [?]:
c1cc(oc1)c2cc3ncc(cn3n2)C(=O)c4cc(ccc4O)Br
InChi [?]:
InChI=1/C17H10BrN3O3/c18-11-3-4-14(22)12(6-11)17(23)10-8-19-16-7-13(20-21(16)9-10)15-2-1-5-24-15/h1-9,22H
InChi Info:
AuxInfo=1/0/N:1,2,20,21,5,18,7,10,12,11,19,17,6,22,3,8,15,24,9,14,13,23,16,4/rA:24nCCCOCCCCNCCCNNCOCCCCCCOBr/rB:s1;d2;s3;d1s4;s3;s6;d7;s8;d9;s10;d11;s8s12;d6s13;s11;d15;s15;s17;d18;s19;d20;d17s21;s22;s19;/rC:-.0049,1.2989,-.4907;1.332,1.7347,-.3981;2.1121,.6239,-.4737;1.3056,-.4466,-.6062;.0251,-.0423,-.6169;3.589,.5959,-.4201;4.3886,-.5518,-.5041;5.7098,-.1493,-.4144;6.8625,-.8379,-.4402;8.0172,-.2309,-.3371;8.0682,1.177,-.1949;6.8844,1.8908,-.1678;5.708,1.2177,-.2787;4.3766,1.6503,-.2908;9.3642,1.8712,-.0769;9.4032,3.0867,-.0544;10.6128,1.0916,.0138;11.4624,.9937,-1.092;12.6277,.2634,-1.0003;12.9614,-.3754,.1843;12.131,-.2866,1.2837;10.9576,.449,1.2115;10.141,.5369,2.2913;13.7762,.1316,-2.4968;
Chemical Details
Atom Count
Formula: | C11H13FN2O |
All Atoms: | 34 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.29584 |
Area: | 530.808 |
Solvation: | -3.97435 |
Coulombic: | -41.7893 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 384.184 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.16 |
LogP (Chemaxon): | 4.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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