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Chemical ID: 4451138
Chemical ID:
4451138
Name [?]:
2-[(5-bromo-2-pyridyl)aminomethyl]-5-methoxy-phenol
SMILES [?]:
COc1ccc(c(c1)O)CNc2ccc(cn2)Br
InChi [?]:
InChI=1/C13H13BrN2O2/c1-18-11-4-2-9(12(17)6-11)7-15-13-5-3-10(14)8-16-13/h2-6,8,17H,7H2,1H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,5,14,4,13,8,10,16,6,15,3,7,12,18,11,17,9,2/rA:18nCOCCCCCCOCNCCCCCNBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s6;s10;s11;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13BrN2O2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.26692 |
Area: | 453.573 |
Solvation: | -4.07241 |
Coulombic: | -39.7569 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 309.159 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.16 |
LogP (Chemaxon): | 3.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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