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Chemical ID: 6002236
Chemical ID:
6002236
Name [?]:
3,4-dichloro-N-(isoxazol-3-ylcarbamoylmethyl)-N-propyl-benzamide
SMILES [?]:
CCCN(CC(=O)Nc1ccon1)C(=O)c2ccc(c(c2)Cl)Cl
InChi [?]:
InChI=1/C15H15Cl2N3O3/c1-2-6-20(9-14(21)18-13-5-7-23-19-13)15(22)10-3-4-11(16)12(17)8-10/h3-5,7-8H,2,6,9H2,1H3,(H,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,2,17,18,10,3,11,21,5,16,19,20,9,6,14,23,22,8,13,4,7,15,12/rA:23nCCCNCCONCCCONCOCCCCCCClCl/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d9s12;s4;d14;s14;s16;d17;s18;d19;d16s20;s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H15Cl2N3O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.5483 |
Area: | 548.714 |
Solvation: | -4.16955 |
Coulombic: | -41.7518 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 356.203 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.38 |
LogP (Chemaxon): | 3.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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