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Chemical ID: 5783358
Chemical ID:
5783358
Name [?]:
2-bromo-N-[(2-hydroxy-5-methoxy-phenyl)methyleneaminocarbamoylmethyl]benzamide
SMILES [?]:
COc1ccc(c(c1)C=NNC(=O)CNC(=O)c2ccccc2Br)O
InChi [?]:
InChI=1/C17H16BrN3O4/c1-25-12-6-7-15(22)11(8-12)9-20-21-16(23)10-19-17(24)13-4-2-3-5-14(13)18/h2-9,22H,10H2,1H3,(H,19,24)(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,20,21,19,22,4,5,8,9,14,7,3,18,23,6,12,16,24,15,10,11,25,13,17,2/rA:25nCOCCCCCCCNNCOCNCOCCCCCCBrO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;w9;s10;s11;d12;s12;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16BrN3O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.38567 |
Area: | 572.037 |
Solvation: | -5.91525 |
Coulombic: | -63.0886 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 406.231 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 3.47 |
LogP (Chemaxon): | 2.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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