Chemical ID: 6733132

CCC(C(=O)Nc1cc(ccc1OC)OC)Br
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

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Descriptor Annotations

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