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Chemical ID: 6490356
Chemical ID:
6490356
Name [?]:
N-[(2-bromo-5-methoxy-phenyl)methyleneamino]-2-(4-chlorophenoxy)-propanamide
SMILES [?]:
CC(C(=O)NN=Cc1cc(ccc1Br)OC)Oc2ccc(cc2)Cl
InChi [?]:
InChI=1/C17H16BrClN2O3/c1-11(24-14-5-3-13(19)4-6-14)17(22)21-20-10-12-9-15(23-2)7-8-16(12)18/h3-11H,1-2H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,16,20,22,19,23,11,12,9,7,2,8,21,18,10,13,3,14,24,6,5,4,15,17/E:(3,4)(5,6)/rA:24cCCCONNCCCCCCCBrOCOCCCCCCCl/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s13;s10;s15;s2;s17;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16BrClN2O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.68421 |
Area: | 575.978 |
Solvation: | -5.71525 |
Coulombic: | -34.3193 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 411.677 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.54 |
LogP (Chemaxon): | 4.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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