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Chemical ID: 7221457
Chemical ID:
7221457
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3nc(nn3cn2)c4ccn(n4)Cn5cc(cn5)Br
InChi [?]:
InChI=1/C16H11BrN8/c17-11-7-19-24(8-11)10-23-6-5-14(21-23)15-20-16-12-3-1-2-4-13(12)18-9-25(16)22-15/h1-9H,10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,15,16,23,21,12,19,22,5,4,14,9,7,25,13,24,8,18,10,17,20,11/rA:25nCCCCCCCNCNNCNCCCNNCNCCCNBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s7s10;s11;s4d12;s9;s14;d15;s16;d14s17;s17;s19;s20;d21;s22;s20d23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11BrN8 |
All Atoms: | 36 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.8851 |
Area: | 550.157 |
Solvation: | -3.86883 |
Coulombic: | -26.1491 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 395.216 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.96 |
LogP (Chemaxon): | 3.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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