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Chemical ID: 6599351
Chemical ID:
6599351
Name [?]:
(2,6-dimethyl-1-piperidyl)carbonylmethyl 2-methyl-3-nitro-benzoate
SMILES [?]:
Cc1c(cccc1[N+](=O)[O-])C(=O)OCC(=O)N2C(CCCC2C)C
InChi [?]:
InChI=1/C17H22N2O5/c1-11-6-4-7-12(2)18(11)16(20)10-24-17(21)14-8-5-9-15(13(14)3)19(22)23/h5,8-9,11-12H,4,6-7,10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:23,24,1,20,5,21,19,4,6,14,22,18,2,3,7,15,11,17,8,16,12,9,10,13/E:(1,2)(6,7)(11,12)(22,23)/CRV:19.5/rA:24cCCCCCCCN+OO-COOCCONCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s3;d11;s11;s13;s14;d15;s15;s17;s18;s19;s20;s17s21;s22;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22N2O5 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 5.40052 |
Area: | 520.922 |
Solvation: | -7.62254 |
Coulombic: | -48.272 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 334.367 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.05 |
LogP (Chemaxon): | 2.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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