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Chemical ID: 4144166
Chemical ID:
4144166
Name [?]:
3-(3-bromo-4-methoxy-phenyl)-N-phenyl-prop-2-enamide
SMILES [?]:
COc1ccc(cc1Br)C=CC(=O)Nc2ccccc2
InChi [?]:
InChI=1/C16H14BrNO2/c1-20-15-9-7-12(11-14(15)17)8-10-16(19)18-13-5-3-2-4-6-13/h2-11H,1H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,18,17,19,16,20,5,10,4,11,7,6,15,8,3,12,9,14,13,2/E:(3,4)(5,6)/rA:20nCOCCCCCCBrCCCONCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;w10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14BrNO2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.36481 |
Area: | 471.212 |
Solvation: | -3.41548 |
Coulombic: | -29.8676 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 332.192 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.98 |
LogP (Chemaxon): | 4.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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