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Chemical ID: 7090001
Chemical ID:
7090001
Name [?]:
8-(3-methoxyphenyl)-4-methyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraene-7-carbaldehyde
SMILES [?]:
Cc1ccc2nc(c(n2c1)C=O)c3cccc(c3)OC
InChi [?]:
InChI=1/C16H14N2O2/c1-11-6-7-15-17-16(14(10-19)18(15)9-11)12-4-3-5-13(8-12)20-2/h3-10H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,15,14,16,3,4,18,10,11,2,13,17,8,5,7,6,9,12,19/rA:20nCCCCCNCCNCCOCCCCCCOC/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;d2s9;s8;d11;s7;s13;d14;s15;d16;d13s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N2O2 |
All Atoms: | 34 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.23922 |
Area: | 445.081 |
Solvation: | -3.8878 |
Coulombic: | -26.7167 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 266.295 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.71 |
LogP (Chemaxon): | 3.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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