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Chemical ID: 7221423
Chemical ID:
7221423
Name [?]:
None
SMILES [?]:
CC(Cn1cc(cn1)Br)c2nc3c4ccccc4ncn3n2
InChi [?]:
InChI=1/C15H13BrN6/c1-10(7-21-8-11(16)6-18-21)14-19-15-12-4-2-3-5-13(12)17-9-22(15)20-14/h2-6,8-10H,7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,16,14,17,7,3,5,20,2,6,13,18,10,12,9,19,8,11,22,4,21/rA:22cCCCNCCCNBrCNCCCCCCCNCNN/rB:s1;s2;s3;s4;d5;s6;s4d7;s6;s2;s10;d11;s12;s13;d14;s15;d16;d13s17;s18;d19;s12s20;d10s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13BrN6 |
All Atoms: | 35 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2663 |
Area: | 502.836 |
Solvation: | -2.30458 |
Coulombic: | -21.5341 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 357.208 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.74 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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