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Chemical ID: 7513995
Chemical ID:
7513995
Name [?]:
3-[4-[(2,5-dimethoxyphenyl)methylene]-3-methyl-5-oxo-pyrazol-1-yl]benzoic acid
SMILES [?]:
CC1=NN(C(=O)C1=Cc2cc(ccc2OC)OC)c3cccc(c3)C(=O)O
InChi [?]:
InChI=1/C20H18N2O5/c1-12-17(11-14-10-16(26-2)7-8-18(14)27-3)19(23)22(21-12)15-6-4-5-13(9-15)20(24)25/h4-11H,1-3H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,18,16,21,22,20,12,13,24,10,8,2,23,9,19,11,7,14,5,25,3,4,6,26,27,17,15/E:(24,25)/rA:27nCCNNCOCCCCCCCCOCOCCCCCCCCOO/rB:s1;d2;s3;s4;d5;s2s5;w7;s8;s9;d10;s11;d12;d9s13;s14;s15;s11;s17;s4;s19;d20;s21;d22;d19s23;s23;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O5 |
All Atoms: | 45 |
Heavy Atoms: | 27 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 8.99207 |
Area: | 571.72 |
Solvation: | -5.30092 |
Coulombic: | -57.8522 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 5 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.21 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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