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Chemical ID: 6005290
Chemical ID:
6005290
Name [?]:
3,4-dichloro-N-(3-ethoxypropyl)-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]benzamide
SMILES [?]:
CCOCCCN(CC(=O)Nc1cc(on1)C)C(=O)c2ccc(c(c2)Cl)Cl
InChi [?]:
InChI=1/C18H21Cl2N3O4/c1-3-26-8-4-7-23(11-17(24)21-16-9-12(2)27-22-16)18(25)13-5-6-14(19)15(20)10-13/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,17,2,5,21,22,6,4,13,25,8,14,20,23,24,12,9,18,27,26,11,16,7,10,19,3,15/rA:27nCCOCCCNCCONCCCONCCOCCCCCCClCl/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;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21Cl2N3O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5651 |
Area: | 647.519 |
Solvation: | -5.62287 |
Coulombic: | -49.0601 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 414.283 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.43 |
LogP (Chemaxon): | 2.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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