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Chemical ID: 5988833
Chemical ID:
5988833
Name [?]:
(2-chloro-4-nitro-phenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-methanone
SMILES [?]:
COc1cccc(c1)c2nc(on2)C3CCCCN3C(=O)c4ccc(cc4Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C21H19ClN4O5/c1-30-15-6-4-5-13(11-15)19-23-20(31-24-19)18-7-2-3-10-25(18)21(27)16-9-8-14(26(28)29)12-17(16)22/h4-6,8-9,11-12,18H,2-3,7,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,17,5,6,4,15,24,23,18,8,26,7,25,3,22,27,14,9,11,20,28,10,13,19,29,21,30,31,2,12/E:(28,29)/CRV:26.5/rA:31cCOCCCCCCCNCONCCCCCNCOCCCCCCClN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d9s12;s11;s14;s15;s16;s17;s14s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s27;s25;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19ClN4O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.28454 |
Area: | 635.781 |
Solvation: | -10.61 |
Coulombic: | -46.3293 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 442.852 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.69 |
LogP (Chemaxon): | 4.1 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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