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Chemical ID: 5819278
Chemical ID:
5819278
Name [?]:
4-amino-9-[(3,4-diethoxyphenyl)methylene]-2,8-dimethyl-5-azabicyclo[4.3.0]nona-2,4,7,10-tetraene-3,7-dicarbonitrile
SMILES [?]:
CCOc1ccc(cc1OCC)C=C2c3c(c(c(nc3C(=C2C)C#N)N)C#N)C
InChi [?]:
InChI=1/C23H22N4O2/c1-5-28-19-8-7-15(10-20(19)29-6-2)9-16-13(3)17(11-24)22-21(16)14(4)18(12-25)23(26)27-22/h7-10H,5-6H2,1-4H3,(H2,26,27)
InChi Info:
AuxInfo=1/1/N:1,12,23,29,2,11,6,5,13,8,24,27,22,16,7,14,21,17,4,9,15,20,18,25,28,26,19,3,10/rA:29nCCOCCCCCCOCCCCCCCCNCCCCCNNCNC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;w13;s14;s15;d16;s17;d18;d15s19;s20;s14d21;s22;s21;t24;s18;s17;t27;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22N4O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.96204 |
Area: | 619.44 |
Solvation: | -5.52397 |
Coulombic: | -43.1559 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 386.447 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.29 |
LogP (Chemaxon): | 3.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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