Chemical ID: 7966500

Cc1ccc(cc1)c2cc3nc(ccn3n2)c4c5ccccc5oc(=O)c4c6ccccc6
Chemical ID:
7966500
Name [?]:
3-phenyl-4-[8-(p-tolyl)-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-3-yl]-chromen-2-one
SMILES [?]:
Cc1ccc(cc1)c2cc3nc(ccn3n2)c4c5ccccc5oc(=O)c4c6ccccc6
InChi [?]:
InChI=1/C28H19N3O2/c1-18-11-13-19(14-12-18)23-17-25-29-22(15-16-31(25)30-23)27-21-9-5-6-10-24(21)33-28(32)26(27)20-7-3-2-4-8-20/h2-17H,1H3
InChi Info:
AuxInfo=1/0/N:1,31,30,32,20,21,29,33,19,22,3,7,4,6,13,14,9,2,5,28,18,12,8,23,10,27,17,25,11,16,15,26,24/E:(3,4)(7,8)(11,12)(13,14)/rA:33nCCCCCCCCCCNCCCNNCCCCCCCOCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;s12;d13;s10s14;d8s15;s12;s17;s18;d19;s20;d21;d18s22;s23;s24;d25;d17s25;s27;s28;d29;s30;d31;d28s32;/rC:-3.7479,-2.1113,-6.1345;-3.1039,-3.0121,-5.1123;-1.9602,-2.5991,-4.4531;-1.366,-3.4203,-3.5163;-1.9206,-4.667,-3.2348;-3.073,-5.0777,-3.9014;-3.6619,-4.2464,-4.8326;-1.2858,-5.5546,-2.2286;-1.7385,-6.823,-1.8627;-.8691,-7.3166,-.8974;-.839,-8.4672,-.2186;.1138,-8.7051,.6669;1.117,-7.7363,.9049;1.0886,-6.5715,.2193;.0903,-6.355,-.6898;-.1947,-5.2763,-1.5353;.1305,-9.9824,1.4079;.0423,-11.2714,.7014;-.059,-11.3101,-.6923;-.1402,-12.5235,-1.3375;-.1223,-13.7046,-.6097;-.0233,-13.6808,.7651;.0609,-12.4664,1.4373;.1587,-12.4464,2.7839;.2424,-11.3022,3.4789;.3293,-11.3419,4.6923;.236,-10.0057,2.7971;.329,-8.747,3.5682;-.7417,-7.8514,3.5799;-.6487,-6.6794,4.3015;.5026,-6.3907,5.0127;1.5677,-7.2739,5.0049;1.4855,-8.4521,4.2921;

Chemical Details

Atom Count
Formula:C6H6INO
All Atoms:52
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:12.6135
Area:637.915
Solvation:-3.33441
Coulombic:-33.0091
Bond Count [?]
All:57
Single:42
Double:15
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:429.469
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:5.99
LogP (Chemaxon):7.3

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Experimental Annotations

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Descriptor Annotations

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