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Chemical ID: 4406272
Chemical ID:
4406272
Name [?]:
1-(2-chlorobenzoyl)-N-(3-nitrophenyl)-piperidine-4-carboxamide
SMILES [?]:
c1ccc(c(c1)C(=O)N2CCC(CC2)C(=O)Nc3cccc(c3)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C19H18ClN3O4/c20-17-7-2-1-6-16(17)19(25)22-10-8-13(9-11-22)18(24)21-14-4-3-5-15(12-14)23(26)27/h1-7,12-13H,8-11H2,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,2,20,19,21,6,3,11,13,10,14,23,12,18,22,5,4,15,7,27,17,9,24,16,8,25,26/E:(8,9)(10,11)(26,27)/CRV:23.5/rA:27nCCCCCCCONCCCCCCONCCCCCCN+OO-Cl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;s11;s12;s9s13;s12;d15;s15;s17;s18;d19;s20;d21;d18s22;s22;d24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18ClN3O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.49412 |
Area: | 587.83 |
Solvation: | -9.20164 |
Coulombic: | -49.1428 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 387.817 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.23 |
LogP (Chemaxon): | 3.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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