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Chemical ID: 7088918
Chemical ID:
7088918
Name [?]:
8-(3,4-dimethoxyphenyl)-4-methyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraene-7-carbaldehyde
SMILES [?]:
Cc1ccc2nc(c(n2c1)C=O)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C17H16N2O3/c1-11-4-7-16-18-17(13(10-20)19(16)9-11)12-5-6-14(21-2)15(8-12)22-3/h4-10H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,20,3,14,15,4,18,10,11,2,13,8,16,17,5,7,6,9,12,21,19/rA:22nCCCCCNCCNCCOCCCCCCOCOC/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;d2s9;s8;d11;s7;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N2O3 |
All Atoms: | 38 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.20434 |
Area: | 480.726 |
Solvation: | -5.81381 |
Coulombic: | -32.9936 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 296.321 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.36 |
LogP (Chemaxon): | 2.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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