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Chemical ID: 6005298
Chemical ID:
6005298
Name [?]:
4-bromo-N-(3-ethoxypropyl)-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]benzamide
SMILES [?]:
CCOCCCN(CC(=O)Nc1cc(on1)C)C(=O)c2ccc(cc2)Br
InChi [?]:
InChI=1/C18H22BrN3O4/c1-3-25-10-4-9-22(18(24)14-5-7-15(19)8-6-14)12-17(23)20-16-11-13(2)26-21-16/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,17,2,5,21,25,22,24,6,4,13,8,14,20,23,12,9,18,26,11,16,7,10,19,3,15/E:(5,6)(7,8)/rA:26nCCOCCCNCCONCCCONCCOCCCCCCBr/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d12s15;s14;s7;d18;s18;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22BrN3O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.97743 |
Area: | 615.517 |
Solvation: | -5.4105 |
Coulombic: | -49.0859 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 424.289 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.98 |
LogP (Chemaxon): | 2.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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