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Chemical ID: 4295311
Chemical ID:
4295311
Name [?]:
4-bromo-N-[(5-bromo-2-methoxy-phenyl)methyl]aniline
SMILES [?]:
COc1ccc(cc1CNc2ccc(cc2)Br)Br
InChi [?]:
InChI=1/C14H13Br2NO/c1-18-14-7-4-12(16)8-10(14)9-17-13-5-2-11(15)3-6-13/h2-8,17H,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,15,5,12,16,4,7,9,8,14,6,11,3,17,18,10,2/E:(2,3)(5,6)/rA:18nCOCCCCCCCNCCCCCCBrBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;s6;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13Br2NO |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.23463 |
Area: | 469.591 |
Solvation: | -2.50516 |
Coulombic: | -20.6143 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 371.067 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.89 |
LogP (Chemaxon): | 4.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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