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Chemical ID: 4944219
Chemical ID:
4944219
Name [?]:
None
SMILES [?]:
c1cc2c(cc1Br)c3ccnc(c3[nH]2)C4=NCCC4
InChi [?]:
InChI=1/C15H12BrN3/c16-9-3-4-12-11(8-9)10-5-7-18-15(14(10)19-12)13-2-1-6-17-13/h3-5,7-8,19H,1-2,6H2
InChi Info:
AuxInfo=1/0/N:18,19,1,2,9,17,10,5,6,8,4,3,15,13,12,7,16,11,14/rA:19nCCCCCCBrCCCNCCNCNCCC/rB:s1;d2;s3;d4;d1s5;s6;s4;s8;d9;s10;d11;d8s12;s3s13;s12;d15;s16;s17;s15s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12BrN3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.01803 |
Area: | 439.717 |
Solvation: | -1.9749 |
Coulombic: | -22.2437 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 314.18 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.19 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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