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Chemical ID: 7020827
Chemical ID:
7020827
Name [?]:
2-bromo-N-[3-[(5-bromo-2-hydroxy-phenyl)methyleneaminocarbamoyl]propyl]benzamide
SMILES [?]:
c1ccc(c(c1)C(=O)NCCCC(=O)NN=Cc2cc(ccc2O)Br)Br
InChi [?]:
InChI=1/C18H17Br2N3O3/c19-13-7-8-16(24)12(10-13)11-22-23-17(25)6-3-9-21-18(26)14-4-1-2-5-15(14)20/h1-2,4-5,7-8,10-11,24H,3,6,9H2,(H,21,26)(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,2,11,6,3,12,21,22,10,19,17,18,20,5,4,23,13,7,25,26,9,16,15,24,14,8/rA:26nCCCCCCCONCCCCONNCCCCCCCOBrBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;s11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s23;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17Br2N3O3 |
All Atoms: | 43 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.61843 |
Area: | 627.546 |
Solvation: | -6.07021 |
Coulombic: | -54.4628 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 483.154 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 4.87 |
LogP (Chemaxon): | 3.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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