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Chemical ID: 7221569
Chemical ID:
7221569
Name [?]:
None
SMILES [?]:
Cc1c(c(n(n1)CCc2nc3c4ccccc4ncn3n2)C)Br
InChi [?]:
InChI=1/C16H15BrN6/c1-10-15(17)11(2)22(20-10)8-7-14-19-16-12-5-3-4-6-13(12)18-9-23(16)21-14/h3-6,9H,7-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,14,15,13,16,8,7,19,2,4,12,17,9,3,11,23,18,10,6,21,5,20/rA:23nCCCCNNCCCNCCCCCCCNCNNCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;s9;d10;s11;s12;d13;s14;d15;d12s16;s17;d18;s11s19;d9s20;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15BrN6 |
All Atoms: | 38 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8487 |
Area: | 524.596 |
Solvation: | -2.26616 |
Coulombic: | -21.007 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 371.235 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.83 |
LogP (Chemaxon): | 3.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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