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Chemical ID: 4518332
Chemical ID:
4518332
Name [?]:
2-bromo-N-[(3,4,5-trimethoxyphenyl)methyleneaminocarbamoylmethyl]benzamide
SMILES [?]:
COc1cc(cc(c1OC)OC)C=NNC(=O)CNC(=O)c2ccccc2Br
InChi [?]:
InChI=1/C19H20BrN3O5/c1-26-15-8-12(9-16(27-2)18(15)28-3)10-22-23-17(24)11-21-19(25)13-6-4-5-7-14(13)20/h4-10H,11H2,1-3H3,(H,21,25)(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,12,10,24,25,23,26,4,6,13,18,5,22,27,3,7,16,8,20,28,19,14,15,17,21,2,11,9/E:(1,2)(8,9)(15,16)(26,27)/rA:28nCOCCCCCCOCOCCNNCOCNCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;w13;s14;s15;d16;s16;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20BrN3O5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.75599 |
Area: | 616.912 |
Solvation: | -8.6668 |
Coulombic: | -60.8137 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 450.283 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.31 |
LogP (Chemaxon): | 2.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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