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Chemical ID: 4684259
Chemical ID:
4684259
Name [?]:
1-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzotriazole
SMILES [?]:
c1ccc2c(c1)nnn2Cc3nnc(o3)c4ccc(cc4)Br
InChi [?]:
InChI=1/C15H10BrN5O/c16-11-7-5-10(6-8-11)15-19-18-14(22-15)9-21-13-4-2-1-3-12(13)17-20-21/h1-8H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,17,21,18,20,10,16,19,5,4,11,14,22,7,12,13,8,9,15/E:(5,6)(7,8)/rA:22nCCCCCCNNNCCNNCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s9;s10;d11;s12;d13;s11s14;s14;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H10BrN5O |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1288 |
Area: | 500.723 |
Solvation: | -2.38923 |
Coulombic: | -20.1128 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 356.177 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.33 |
LogP (Chemaxon): | 3.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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