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Chemical ID: 7966515
Chemical ID:
7966515
Name [?]:
4-[8-(4-fluorophenyl)-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraen-4-yl]-3-phenyl-chromen-2-one
SMILES [?]:
c1ccc(cc1)c2c(c3ccccc3oc2=O)c4ccn5c(n4)cc(n5)c6ccc(cc6)F
InChi [?]:
InChI=1/C27H16FN3O2/c28-19-12-10-17(11-13-19)22-16-24-29-21(14-15-31(24)30-22)26-20-8-4-5-9-23(20)33-27(32)25(26)18-6-2-1-3-7-18/h1-16H
InChi Info:
AuxInfo=1/0/N:1,2,6,11,12,3,5,10,13,28,32,29,31,19,20,24,27,4,30,9,18,25,14,22,7,8,16,33,23,26,21,17,15/E:(2,3)(6,7)(10,11)(12,13)/rA:33nCCCCCCCCCCCCCCOCOCCCNCNCCNCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;d10;s11;d12;d9s13;s14;s7s15;d16;s8;s18;d19;s20;s21;d18s22;d22;s24;s21d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:-.3942,.4948,.3929;.6565,1.3921,.4669;1.9574,.9461,.3582;2.2125,-.4137,.1731;1.148,-1.3136,.0993;-.1482,-.8545,.2095;3.6048,-.8989,.0552;4.063,-1.4625,-1.1338;5.4601,-1.9255,-1.184;5.9755,-2.4987,-2.3502;7.2838,-2.926,-2.3804;8.0897,-2.7894,-1.2594;7.5942,-2.2259,-.1029;6.2757,-1.7875,-.0501;5.7937,-1.2356,1.0841;4.532,-.7913,1.1842;4.1491,-.3021,2.2309;3.1754,-1.5919,-2.3069;2.4708,-.4635,-2.7885;1.6618,-.5971,-3.8634;1.5421,-1.8206,-4.4619;2.2403,-2.8969,-3.9694;3.0435,-2.7612,-2.9101;1.9239,-3.9884,-4.7692;1.028,-3.55,-5.7454;.7995,-2.2601,-5.5643;.4302,-4.3925,-6.8112;.7485,-5.7465,-6.8922;.1902,-6.5263,-7.8842;-.6854,-5.9645,-8.7993;-1.0043,-4.6184,-8.7226;-.4553,-3.8328,-7.7299;-1.2295,-6.7314,-9.7693;
Chemical Details
Atom Count
Formula: | C10H15NO |
All Atoms: | 49 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.395 |
Area: | 625.564 |
Solvation: | -4.24406 |
Coulombic: | -36.0326 |
Bond Count [?]
All: | 54 |
Single: | 39 |
Double: | 15 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 433.433 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.72 |
LogP (Chemaxon): | 6.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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