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Chemical ID: 6729124
Chemical ID:
6729124
Name [?]:
N-(5-bromo-1H-pyridin-2-yl)-3,4-dimethyl-benzamide
SMILES [?]:
Cc1ccc(cc1C)C(=O)Nc2ccc(c[nH+]2)Br
InChi [?]:
InChI=1/C14H13BrN2O/c1-9-3-4-11(7-10(9)2)14(18)17-13-6-5-12(15)8-16-13/h3-8H,1-2H3,(H,16,17,18)/p+1
InChi Info:
AuxInfo=1/1/N:1,8,3,4,14,13,6,16,2,7,5,15,12,9,18,17,11,10/rA:18nCCCCCCCCCONCCCCCN+Br/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H14BrN2O+ |
All Atoms: | 32 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.0135 |
Area: | 446.061 |
Solvation: | -34.165 |
Coulombic: | -12.6517 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 306.178 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.14 |
LogP (Chemaxon): | 4.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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