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Chemical ID: 7088920
Chemical ID:
7088920
Name [?]:
8-(3,4-dimethoxyphenyl)-5-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene-9-carbaldehyde
SMILES [?]:
Cc1cccn2c1nc(c2C=O)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C17H16N2O3/c1-11-5-4-8-19-13(10-20)16(18-17(11)19)12-6-7-14(21-2)15(9-12)22-3/h4-10H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,20,4,3,14,15,5,18,11,2,13,10,16,17,9,7,8,6,12,21,19/rA:22nCCCCCNCNCCCOCCCCCCOCOC/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;s6d9;s10;d11;s9;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: | 6.15203 |
Area: | 478.728 |
Solvation: | -5.81617 |
Coulombic: | -33.1733 |
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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