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Chemical ID: 6877362
Chemical ID:
6877362
Name [?]:
N-(3-bromophenyl)-3-(4-isopropoxy-3-methoxy-phenyl)-prop-2-enamide
SMILES [?]:
CC(C)Oc1ccc(cc1OC)C=CC(=O)Nc2cccc(c2)Br
InChi [?]:
InChI=1/C19H20BrNO3/c1-13(2)24-17-9-7-14(11-18(17)23-3)8-10-19(22)21-16-6-4-5-15(20)12-16/h4-13H,1-3H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,3,12,20,21,19,7,13,6,14,9,23,2,8,22,18,5,10,15,24,17,16,11,4/E:(1,2)/rA:24nCCCOCCCCCCOCCCCONCCCCCCBr/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;w13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20BrNO3 |
All Atoms: | 44 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.56866 |
Area: | 555.112 |
Solvation: | -5.30913 |
Coulombic: | -36.2492 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 390.271 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.51 |
LogP (Chemaxon): | 4.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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