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Chemical ID: 7021052
Chemical ID:
7021052
Name [?]:
N-[3-[(3-bromo-5-ethoxy-4-hydroxy-phenyl)methyleneaminocarbamoyl]propyl]-2-chloro-benzamide
SMILES [?]:
CCOc1cc(cc(c1O)Br)C=NNC(=O)CCCNC(=O)c2ccccc2Cl
InChi [?]:
InChI=1/C20H21BrClN3O4/c1-2-29-17-11-13(10-15(21)19(17)27)12-24-25-18(26)8-5-9-23-20(28)14-6-3-4-7-16(14)22/h3-4,6-7,10-12,27H,2,5,8-9H2,1H3,(H,23,28)(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,2,25,26,18,24,27,17,19,7,5,12,6,23,8,28,4,15,9,21,11,29,20,13,14,16,10,22,3/rA:29nCCOCCCCCCOBrCNNCOCCCNCOCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s8;s6;w12;s13;s14;d15;s15;s17;s18;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21BrClN3O4 |
All Atoms: | 50 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2923 |
Area: | 704.38 |
Solvation: | -7.31718 |
Coulombic: | -62.3266 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 482.755 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 5.03 |
LogP (Chemaxon): | 3.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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