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Chemical ID: 4271853
Chemical ID:
4271853
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)-c3c(cc(nn3)c4cccc(c4)Br)C2=O
InChi [?]:
InChI=1/C17H9BrN2O/c18-11-5-3-4-10(8-11)15-9-14-16(20-19-15)12-6-1-2-7-13(12)17(14)21/h1-9H
InChi Info:
AuxInfo=1/0/N:1,2,15,14,16,6,3,18,9,13,17,5,4,8,10,7,20,19,11,12,21/rA:21nCCCCCCCCCCNNCCCCCCBrCO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d10;d7s11;s10;s13;d14;s15;d16;d13s17;s17;s4s8;d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H9BrN2O |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.68501 |
Area: | 473.978 |
Solvation: | -2.16444 |
Coulombic: | -13.9962 |
Bond Count [?]
All: | 24 |
Single: | 14 |
Double: | 10 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 337.17 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.33 |
LogP (Chemaxon): | 3.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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