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Chemical ID: 4534786
Chemical ID:
4534786
Name [?]:
ethyl 4-[3-(3-bromo-5-ethoxy-4-hydroxy-phenyl)-2-cyano-prop-2-enoyl]aminobenzoate
SMILES [?]:
CCOc1cc(cc(c1O)Br)C=C(C#N)C(=O)Nc2ccc(cc2)C(=O)OCC
InChi [?]:
InChI=1/C21H19BrN2O5/c1-3-28-18-11-13(10-17(22)19(18)25)9-15(12-23)20(26)24-16-7-5-14(6-8-16)21(27)29-4-2/h5-11,25H,3-4H2,1-2H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,29,2,28,21,23,20,24,12,7,5,14,6,22,13,19,8,4,9,16,25,11,15,18,10,17,26,3,27/E:(5,6)(7,8)/rA:29nCCOCCCCCCOBrCCCNCONCCCCCCCOOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s8;s6;w12;s13;t14;s13;d16;s16;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19BrN2O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0153 |
Area: | 661.571 |
Solvation: | -5.52398 |
Coulombic: | -67.8383 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 459.29 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 5.0 |
LogP (Chemaxon): | 4.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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