Chemical ID: 6741790

COc1ccccc1CNc2ccc(c[nH+]2)Br
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

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