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Chemical ID: 5442657
Chemical ID:
5442657
Name [?]:
3-bromo-8-(2-methoxyphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILES [?]:
COc1ccccc1c2cn3cc(ccc3n2)Br
InChi [?]:
InChI=1/C14H11BrN2O/c1-18-13-5-3-2-4-11(13)12-9-17-8-10(15)6-7-14(17)16-12/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,7,4,14,15,12,10,13,8,9,3,16,18,17,11,2/rA:18nCOCCCCCCCCNCCCCCNBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;s11;d12;s13;d14;s11s15;s9d16;s13;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11BrN2O |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.29642 |
Area: | 428.45 |
Solvation: | -3.41484 |
Coulombic: | -18.5299 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 303.154 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.57 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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