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Chemical ID: 7090234
Chemical ID:
7090234
Name [?]:
4-methyl-8-(3-nitrophenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene-9-carbaldehyde
SMILES [?]:
Cc1ccn2c(c1)nc(c2C=O)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H11N3O3/c1-10-5-6-17-13(9-19)15(16-14(17)7-10)11-3-2-4-12(8-11)18(20)21/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,15,14,16,3,4,7,18,11,2,13,17,10,6,9,8,5,19,12,20,21/E:(20,21)/CRV:18.5/rA:21nCCCCNCCNCCCOCCCCCCN+OO-/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;d11;s9;s13;d14;s15;d16;d13s17;s17;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11N3O3 |
All Atoms: | 32 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.79682 |
Area: | 459.456 |
Solvation: | -7.68958 |
Coulombic: | -31.2323 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 281.266 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.78 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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