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Chemical ID: 5477699
Chemical ID:
5477699
Name [?]:
(4-methyl-1-piperidyl)-(4-morpholino-3-nitro-phenyl)-methanone
SMILES [?]:
CC1CCN(CC1)C(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCOCC3
InChi [?]:
InChI=1/C17H23N3O4/c1-13-4-6-19(7-5-13)17(21)14-2-3-15(16(12-14)20(22)23)18-8-10-24-11-9-18/h2-3,12-13H,4-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,11,12,3,7,4,6,20,24,21,23,15,2,10,13,14,8,19,5,16,9,17,18,22/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:20.5/rA:24nCCCCNCCCOCCCCCCN+OO-NCCOCC/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;s8;s10;d11;s12;d13;d10s14;s14;d16;s16;s13;s19;s20;s21;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H23N3O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.44531 |
Area: | 522.365 |
Solvation: | -9.61382 |
Coulombic: | -42.0411 |
Bond Count [?]
All: | 26 |
Single: | 21 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 333.382 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.52 |
LogP (Chemaxon): | 2.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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