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Chemical ID: 6733132
Chemical ID:
6733132
Name [?]:
2-bromo-N-(2,5-dimethoxyphenyl)-butanamide
SMILES [?]:
CCC(C(=O)Nc1cc(ccc1OC)OC)Br
InChi [?]:
InChI=1/C12H16BrNO3/c1-4-9(13)12(15)14-10-7-8(16-2)5-6-11(10)17-3/h5-7,9H,4H2,1-3H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,16,14,2,10,11,8,9,3,7,12,4,17,6,5,15,13/rA:17cCCCCONCCCCCCOCOCBr/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s12;s13;s9;s15;s3;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16BrNO3 |
All Atoms: | 33 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.73974 |
Area: | 444.357 |
Solvation: | -4.36917 |
Coulombic: | -34.9079 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 302.164 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.33 |
LogP (Chemaxon): | 2.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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