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Chemical ID: 7221556
Chemical ID:
7221556
Name [?]:
None
SMILES [?]:
Cc1c(c(n(n1)CC(C)c2nc3c4ccccc4ncn3n2)C)Br
InChi [?]:
InChI=1/C17H17BrN6/c1-10(8-23-12(3)15(18)11(2)21-23)16-20-17-13-6-4-5-7-14(13)19-9-24(17)22-16/h4-7,9-10H,8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:9,1,23,15,16,14,17,7,20,8,2,4,13,18,3,10,12,24,19,11,6,22,5,21/rA:24cCCCCNNCCCCNCCCCCCCNCNNCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;s8;s10;d11;s12;s13;d14;s15;d16;d13s17;s18;d19;s12s20;d10s21;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17BrN6 |
All Atoms: | 41 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2779 |
Area: | 538.068 |
Solvation: | -2.1738 |
Coulombic: | -21.6508 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 385.261 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.12 |
LogP (Chemaxon): | 4.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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