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Chemical ID: 6935675
Chemical ID:
6935675
Name [?]:
N-(4-bromo-2-methyl-phenyl)-3-methyl-butanamide
SMILES [?]:
Cc1cc(ccc1NC(=O)CC(C)C)Br
InChi [?]:
InChI=1/C12H16BrNO/c1-8(2)6-12(15)14-11-5-4-10(13)7-9(11)3/h4-5,7-8H,6H2,1-3H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:13,14,1,5,6,11,3,12,2,4,7,9,15,8,10/E:(1,2)/rA:15nCCCCCCCNCOCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s12;s4;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16BrNO |
All Atoms: | 31 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.63632 |
Area: | 408.952 |
Solvation: | -1.58747 |
Coulombic: | -21.0957 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 270.166 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.63 |
LogP (Chemaxon): | 3.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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