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Chemical ID: 4519251
Chemical ID:
4519251
Name [?]:
2-bromo-N-[(2,6-dichlorophenyl)methyleneaminocarbamoylmethyl]benzamide
SMILES [?]:
c1ccc(c(c1)C(=O)NCC(=O)NN=Cc2c(cccc2Cl)Cl)Br
InChi [?]:
InChI=1/C16H12BrCl2N3O2/c17-12-5-2-1-4-10(12)16(24)20-9-15(23)22-21-8-11-13(18)6-3-7-14(11)19/h1-8H,9H2,(H,20,24)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,19,6,3,18,20,15,10,5,16,4,17,21,11,7,24,23,22,9,14,13,12,8/E:(6,7)(13,14)(18,19)/rA:24nCCCCCCCONCCONNCCCCCCCClClBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s21;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12BrCl2N3O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2909 |
Area: | 573.777 |
Solvation: | -4.05353 |
Coulombic: | -41.7185 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 429.095 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 5.21 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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