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Chemical ID: 7221558
Chemical ID:
7221558
Name [?]:
None
SMILES [?]:
Cc1c(c(n(n1)Cc2nc3c4ccccc4ncn3n2)C)Br
InChi [?]:
InChI=1/C15H13BrN6/c1-9-14(16)10(2)21(19-9)7-13-18-15-11-5-3-4-6-12(11)17-8-22(15)20-13/h3-6,8H,7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,13,14,12,15,7,18,2,4,11,16,8,3,10,22,17,9,6,20,5,19/rA:22nCCCCNNCCNCCCCCCCNCNNCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s10;s11;d12;s13;d14;d11s15;s16;d17;s10s18;d8s19;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13BrN6 |
All Atoms: | 35 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.85651 |
Area: | 492.821 |
Solvation: | -2.46401 |
Coulombic: | -21.6068 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 357.208 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.67 |
LogP (Chemaxon): | 3.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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