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Chemical ID: 6632681
Chemical ID:
6632681
Name [?]:
N-[(5-bromo-2-methoxy-phenyl)methyleneaminocarbamoylmethyl]-2-chloro-benzamide
SMILES [?]:
COc1ccc(cc1C=NNC(=O)CNC(=O)c2ccccc2Cl)Br
InChi [?]:
InChI=1/C17H15BrClN3O3/c1-25-15-7-6-12(18)8-11(15)9-21-22-16(23)10-20-17(24)13-4-2-3-5-14(13)19/h2-9H,10H2,1H3,(H,20,24)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,20,21,19,22,5,4,7,9,14,8,6,18,23,3,12,16,25,24,15,10,11,13,17,2/rA:25nCOCCCCCCCNNCOCNCOCCCCCCClBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;s11;d12;s12;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15BrClN3O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.60485 |
Area: | 589.385 |
Solvation: | -5.12978 |
Coulombic: | -48.2254 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 424.676 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.5 |
LogP (Chemaxon): | 3.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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