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Chemical ID: 6405827
Chemical ID:
6405827
Name [?]:
4-[(2-methoxyphenyl)methylene]-2,5-diphenyl-pyrazol-3-one
SMILES [?]:
COc1ccccc1C=C2C(=NN(C2=O)c3ccccc3)c4ccccc4
InChi [?]:
InChI=1/C23H18N2O2/c1-27-21-15-9-8-12-18(21)16-20-22(17-10-4-2-5-11-17)24-25(23(20)26)19-13-6-3-7-14-19/h2-16H,1H3
InChi Info:
AuxInfo=1/0/N:1,25,19,24,26,18,20,6,5,23,27,7,17,21,4,9,22,8,16,10,3,11,14,12,13,15,2/E:(4,5)(6,7)(10,11)(13,14)/rA:27nCOCCCCCCCCCNNCOCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;d11;s12;s10s13;d14;s13;s16;d17;s18;d19;d16s20;s11;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18N2O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.305 |
Area: | 530.571 |
Solvation: | -2.95926 |
Coulombic: | -28.2601 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 354.401 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.39 |
LogP (Chemaxon): | 5.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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