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Chemical ID: 7090004
Chemical ID:
7090004
Name [?]:
8-(4-methoxyphenyl)-5-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene-9-carbaldehyde
SMILES [?]:
Cc1cccn2c1nc(c2C=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C16H14N2O2/c1-11-4-3-9-18-14(10-19)15(17-16(11)18)12-5-7-13(20-2)8-6-12/h3-10H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,4,3,14,18,15,17,5,11,2,13,16,10,9,7,8,6,12,19/E:(5,6)(7,8)/rA:20nCCCCCNCNCCCOCCCCCCOC/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;s6d9;s10;d11;s9;s13;d14;s15;d16;d13s17;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N2O2 |
All Atoms: | 34 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.22884 |
Area: | 443.565 |
Solvation: | -3.86028 |
Coulombic: | -26.9432 |
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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