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Chemical ID: 5194242
Chemical ID:
5194242
Name [?]:
ethyl 2-[(3-bromophenyl)methylamino]acetate
SMILES [?]:
CCOC(=O)CNCc1cccc(c1)Br
InChi [?]:
InChI=1/C11H14BrNO2/c1-2-15-11(14)8-13-7-9-4-3-5-10(12)6-9/h3-6,13H,2,7-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,11,10,12,14,8,6,9,13,4,15,7,5,3/rA:15nCCOCOCNCCCCCCCBr/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;d10;s11;d12;d9s13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H14BrNO2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.30879 |
Area: | 432.027 |
Solvation: | -2.49189 |
Coulombic: | -28.4792 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 272.138 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.46 |
LogP (Chemaxon): | 2.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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