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Chemical ID: 7213492
Chemical ID:
7213492
Name [?]:
3-[5-[2-[(4-chlorophenyl)carbamoyl]-2-cyano-vinyl]-2-furyl]-2-methyl-benzoate
SMILES [?]:
Cc1c(cccc1C(=O)[O-])c2ccc(o2)C=C(C#N)C(=O)Nc3ccc(cc3)Cl
InChi [?]:
InChI=1/C22H15ClN2O4/c1-13-18(3-2-4-19(13)22(27)28)20-10-9-17(29-20)11-14(12-24)21(26)25-16-7-5-15(23)6-8-16/h2-11H,1H3,(H,25,26)(H,27,28)/p-1
InChi Info:
AuxInfo=1/1/N:1,5,4,6,25,27,24,28,13,12,16,18,2,17,26,23,14,3,7,11,20,8,29,19,22,21,9,10,15/E:(5,6)(7,8)(27,28)/rA:29nCCCCCCCCOO-CCCCOCCCNCONCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s3;d11;s12;d13;s11s14;s14;w16;s17;t18;s17;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H14ClN2O4- |
All Atoms: | 43 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -30.8889 |
Area: | 624.268 |
Solvation: | -46.4956 |
Coulombic: | -31.8636 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 405.81 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.76 |
LogP (Chemaxon): | 4.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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