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Chemical ID: 4719605
Chemical ID:
4719605
Name [?]:
None
SMILES [?]:
c1ccc(cc1)Nc2nc3ccccc3c4n2c(nn4)c5ccc(cc5)Br
InChi [?]:
InChI=1/C21H14BrN5/c22-15-12-10-14(11-13-15)19-25-26-20-17-8-4-5-9-18(17)24-21(27(19)20)23-16-6-2-1-3-7-16/h1-13H,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,12,3,5,14,11,22,26,23,25,21,24,4,15,10,18,16,8,27,7,9,19,20,17/E:(2,3)(6,7)(10,11)(12,13)/rA:27nCCCCCCNCNCCCCCCCNCNNCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s10;d11;s12;d13;d10s14;s15;s8s16;s17;d18;d16s19;s18;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14BrN5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0644 |
Area: | 548.173 |
Solvation: | -1.63997 |
Coulombic: | -32.7281 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 416.274 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 7.03 |
LogP (Chemaxon): | 5.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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