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Chemical ID: 7221795
Chemical ID:
7221795
Name [?]:
None
SMILES [?]:
Cc1c(c(n(n1)C(C)c2nc3c4ccccc4ncn3n2)C)Br
InChi [?]:
InChI=1/C16H15BrN6/c1-9-14(17)10(2)23(20-9)11(3)15-19-16-12-6-4-5-7-13(12)18-8-22(16)21-15/h4-8,11H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,8,14,15,13,16,19,2,4,7,12,17,3,9,11,23,18,10,6,21,20,5/rA:23cCCCCNNCCCNCCCCCCCNCNNCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s7;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: | 1 |
ZAP Information [?]
Total: | 10.3629 |
Area: | 513.619 |
Solvation: | -2.4776 |
Coulombic: | -22.004 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 371.235 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.19 |
LogP (Chemaxon): | 3.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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