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Chemical ID: 7966242
Chemical ID:
7966242
Name [?]:
3-(4-chlorophenyl)-4-[1-(4-chlorophenyl)pyrazol-4-yl]-6-methyl-chromen-2-one
SMILES [?]:
Cc1ccc2c(c1)c(c(c(=O)o2)c3ccc(cc3)Cl)c4cnn(c4)c5ccc(cc5)Cl
InChi [?]:
InChI=1/C25H16Cl2N2O2/c1-15-2-11-22-21(12-15)23(24(25(30)31-22)16-3-5-18(26)6-4-16)17-13-28-29(14-17)20-9-7-19(27)8-10-20/h2-14H,1H3
InChi Info:
AuxInfo=1/0/N:1,3,14,18,15,17,27,29,26,30,4,7,21,24,2,13,20,16,28,25,6,5,8,9,10,19,31,22,23,11,12/E:(3,4)(5,6)(7,8)(9,10)/rA:31nCCCCCCCCCCOOCCCCCCClCCNNCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;d10;s5s10;s9;s13;d14;s15;d16;d13s17;s16;s8;s20;d21;s22;d20s23;s23;s25;d26;s27;d28;d25s29;s28;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6881,-1.2048;.0244,-2.0668,-1.2314;.0401,-2.7847,-.0421;.0369,-2.0926,1.1795;.0228,-.6961,1.1926;.0537,-2.8606,2.4361;.0722,-4.2526,2.3465;.074,-4.8622,1.069;.0897,-6.0775,.9912;.0588,-4.135,-.0581;.0901,-5.082,3.5723;1.1856,-5.0328,4.4351;1.1968,-5.808,5.5761;.1238,-6.6339,5.8658;-.9658,-6.6871,5.013;-.9908,-5.9117,3.8724;.1449,-7.6066,7.3035;.0515,-2.1806,3.7456;1.0715,-1.3491,4.2602;.702,-.9383,5.4427;-.5544,-1.4789,5.7386;-.95,-2.2332,4.6943;-1.2808,-1.2668,6.9184;-2.5196,-1.8701,7.0903;-3.2332,-1.66,8.2539;-2.7146,-.8489,9.2481;-1.4802,-.2464,9.0791;-.7604,-.4577,7.9196;-3.6143,-.5862,10.7093;
Chemical Details
Atom Count
Formula: | C7H9FN2 |
All Atoms: | 47 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7845 |
Area: | 649.359 |
Solvation: | -3.44943 |
Coulombic: | -26.1542 |
Bond Count [?]
All: | 51 |
Single: | 38 |
Double: | 13 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 447.312 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 7.23 |
LogP (Chemaxon): | 6.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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