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Chemical ID: 6741790
Chemical ID:
6741790
Name [?]:
5-bromo-N-[(2-methoxyphenyl)methyl]-1H-pyridin-2-amine
SMILES [?]:
COc1ccccc1CNc2ccc(c[nH+]2)Br
InChi [?]:
InChI=1/C13H13BrN2O/c1-17-12-5-3-2-4-10(12)8-15-13-7-6-11(14)9-16-13/h2-7,9H,8H2,1H3,(H,15,16)/p+1
InChi Info:
AuxInfo=1/1/N:1,6,5,7,4,13,12,9,15,8,14,3,11,17,10,16,2/rA:17nCOCCCCCCCNCCCCCN+Br/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14BrN2O+ |
All Atoms: | 31 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.7622 |
Area: | 435.589 |
Solvation: | -32.6519 |
Coulombic: | -14.0168 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 294.167 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.57 |
LogP (Chemaxon): | 3.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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