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Chemical ID: 5878765
Chemical ID:
5878765
Name [?]:
[2-(2-chlorophenyl)-5-phenyl-pyrazol-3-yl] 4-chlorobenzoate
SMILES [?]:
c1ccc(cc1)c2cc(n(n2)c3ccccc3Cl)OC(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C22H14Cl2N2O2/c23-17-12-10-16(11-13-17)22(27)28-21-14-19(15-6-2-1-3-7-15)25-26(21)20-9-5-4-8-18(20)24/h1-14H
InChi Info:
AuxInfo=1/0/N:1,2,6,15,14,3,5,16,13,23,27,24,26,8,4,22,25,17,7,12,9,20,28,18,11,10,21,19/E:(2,3)(6,7)(10,11)(12,13)/rA:28nCCCCCCCCCNNCCCCCCClOCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s17;s9;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H14Cl2N2O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1402 |
Area: | 608.243 |
Solvation: | -2.06591 |
Coulombic: | -30.5971 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 409.264 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 7.26 |
LogP (Chemaxon): | 6.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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