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Chemical ID: 7087306
Chemical ID:
7087306
Name [?]:
3-[8-(4-phenylphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl]prop-2-enoic acid
SMILES [?]:
c1ccc(cc1)c2ccc(cc2)c3c(n4ccccc4n3)C=CC(=O)O
InChi [?]:
InChI=1/C22H16N2O2/c25-21(26)14-13-19-22(23-20-8-4-5-15-24(19)20)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-15H,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,18,17,3,5,19,8,12,9,11,22,23,16,4,7,10,14,20,24,13,21,15,25,26/E:(2,3)(6,7)(9,10)(11,12)(25,26)/rA:26nCCCCCCCCCCCCCCNCCCCCNCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;d13;s14;s15;d16;s17;d18;s15s19;s13d20;s14;w22;s23;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16N2O2 |
All Atoms: | 42 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.994 |
Area: | 554.041 |
Solvation: | -2.85703 |
Coulombic: | -41.6451 |
Bond Count [?]
All: | 29 |
Single: | 17 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 340.375 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.78 |
LogP (Chemaxon): | 4.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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