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Chemical ID: 7965513
Chemical ID:
7965513
Name [?]:
3-hydroxy-2-[1-phenyl-3-(p-tolyl)pyrazol-4-yl]-chromen-4-one
SMILES [?]:
Cc1ccc(cc1)c2c(cn(n2)c3ccccc3)c4c(c(=O)c5ccccc5o4)O
InChi [?]:
InChI=1/C25H18N2O3/c1-16-11-13-17(14-12-16)22-20(15-27(26-22)18-7-3-2-4-8-18)25-24(29)23(28)19-9-5-6-10-21(19)30-25/h2-15,29H,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,25,26,14,18,24,27,3,7,4,6,10,2,5,13,23,9,28,8,21,20,19,12,11,22,30,29/E:(3,4)(7,8)(11,12)(13,14)/rA:30nCCCCCCCCCCNNCCCCCCCCCOCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s11;s13;d14;s15;d16;d13s17;s9;d19;s20;d21;s21;s23;d24;s25;d26;d23s27;s19s28;s20;/rC:.09,1.5033,-.0802;.0873,-.0036,-.0692;1.2791,-.6938,.061;1.2827,-2.0738,.0723;.0822,-2.7722,-.048;-1.1157,-2.0713,-.1789;-1.1075,-.6913,-.1836;.0795,-4.2546,-.0371;.8305,-5.1208,.8771;.5263,-6.4188,.5225;-.3326,-6.3728,-.5141;-.601,-5.0407,-.8416;-.8778,-7.4891,-1.1613;-.5453,-8.7695,-.7388;-1.0849,-9.8681,-1.3786;-1.9555,-9.6941,-2.4389;-2.2886,-8.4203,-2.8619;-1.7565,-7.3176,-2.2229;1.7316,-4.6903,1.9594;2.4602,-5.6417,2.6349;3.3293,-5.2393,3.676;3.9926,-6.0534,4.2984;3.4033,-3.7972,3.9803;4.2346,-3.3138,4.9904;4.2783,-1.961,5.2462;3.5009,-1.0833,4.5046;2.6754,-1.5487,3.5036;2.6165,-2.9101,3.2293;1.8179,-3.3814,2.2494;2.3457,-6.9575,2.305;
Chemical Details
Atom Count
Formula: | C14H19NO |
All Atoms: | 48 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0493 |
Area: | 587.314 |
Solvation: | -3.63361 |
Coulombic: | -41.4765 |
Bond Count [?]
All: | 52 |
Single: | 39 |
Double: | 13 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 394.422 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.33 |
LogP (Chemaxon): | 6.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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