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Chemical ID: 6933821
Chemical ID:
6933821
Name [?]:
N-(2-bromoethyl)-2,6-dimethoxy-benzamide
SMILES [?]:
COc1cccc(c1C(=O)NCCBr)OC
InChi [?]:
InChI=1/C11H14BrNO3/c1-15-8-4-3-5-9(16-2)10(8)11(14)13-7-6-12/h3-5H,6-7H2,1-2H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,16,5,4,6,13,12,3,7,8,9,14,11,10,2,15/E:(1,2)(4,5)(8,9)(15,16)/rA:16nCOCCCCCCCONCCBrOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;s12;s13;s7;s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H14BrNO3 |
All Atoms: | 30 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.0355 |
Area: | 429.598 |
Solvation: | -4.70446 |
Coulombic: | -35.9166 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 288.138 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.36 |
LogP (Chemaxon): | 1.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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