Chemical ID: 7966516

Cc1ccc(cc1)c2c(c3ccccc3oc2=O)c4ccn5c(n4)cc(n5)c6ccc(cc6)F
Chemical ID:
7966516
Name [?]:
4-[8-(4-fluorophenyl)-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraen-4-yl]-3-(p-tolyl)chromen-2-one
SMILES [?]:
Cc1ccc(cc1)c2c(c3ccccc3oc2=O)c4ccn5c(n4)cc(n5)c6ccc(cc6)F
InChi [?]:
InChI=1/C28H18FN3O2/c1-17-6-8-19(9-7-17)26-27(21-4-2-3-5-24(21)34-28(26)33)22-14-15-32-25(30-22)16-23(31-32)18-10-12-20(29)13-11-18/h2-16H,1H3
InChi Info:
AuxInfo=1/0/N:1,12,13,11,14,3,7,4,6,29,33,30,32,20,21,25,2,28,5,31,10,19,26,15,23,8,9,17,34,24,27,22,18,16/E:(6,7)(8,9)(10,11)(12,13)/rA:34nCCCCCCCCCCCCCCCOCOCCCNCNCCNCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;d11;s12;d13;d10s14;s15;s8s16;d17;s9;s19;d20;s21;s22;d19s23;d23;s25;s22d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:.4704,1.3851,1.2024;.3872,-.0968,.9414;.4654,-.5733,-.3553;.3904,-1.9286,-.601;.2354,-2.82,.462;.1572,-2.3326,1.7677;.2388,-.9753,2.0001;.1537,-4.2744,.2059;-1.0155,-4.9803,.4814;-1.0297,-6.4264,.2031;-2.1749,-7.1862,.4589;-2.1716,-8.5369,.1927;-1.0377,-9.1439,-.3274;.0983,-8.4065,-.5844;.1172,-7.0409,-.3231;1.2314,-6.3213,-.5764;1.2986,-5.0012,-.3482;2.3284,-4.401,-.5947;-2.2032,-4.2998,1.0355;-2.7168,-3.1445,.4004;-3.8048,-2.5321,.9191;-4.3853,-3.0429,2.0468;-3.8618,-4.1668,2.6394;-2.7896,-4.7736,2.1219;-4.6495,-4.4466,3.7496;-5.6499,-3.4754,3.8121;-5.4944,-2.6391,2.7996;-6.713,-3.3945,4.8447;-6.7656,-4.338,5.8686;-7.7552,-4.2589,6.8268;-8.6961,-3.2434,6.7715;-8.6477,-2.3034,5.7548;-7.6577,-2.3715,4.7961;-9.6638,-3.1698,7.7114;

Chemical Details

Atom Count
Formula:C10H15NO
All Atoms:52
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:11.9724
Area:648.722
Solvation:-4.24564
Coulombic:-35.7834
Bond Count [?]
All:57
Single:42
Double:15
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:447.46
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:6.15
LogP (Chemaxon):7.44

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Descriptor Annotations

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