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Chemical ID: 6418125
Chemical ID:
6418125
Name [?]:
methyl 2-[3-(3-bromo-4,5-dimethoxy-phenyl)-2-cyano-prop-2-enoyl]aminobenzoate
SMILES [?]:
COc1cc(cc(c1OC)Br)C=C(C#N)C(=O)Nc2ccccc2C(=O)OC
InChi [?]:
InChI=1/C20H17BrN2O5/c1-26-17-10-12(9-15(21)18(17)27-2)8-13(11-22)19(24)23-16-7-5-4-6-14(16)20(25)28-3/h4-10H,1-3H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,10,28,22,21,23,20,12,6,4,14,5,13,24,7,19,3,8,16,25,11,15,18,17,26,2,9,27/rA:28nCOCCCCCCOCBrCCCNCONCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s5;w12;s13;t14;s13;d16;s16;s18;s19;d20;s21;d22;d19s23;s24;d25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17BrN2O5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.67629 |
Area: | 607.355 |
Solvation: | -5.50759 |
Coulombic: | -59.6661 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 445.263 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.43 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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