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Chemical ID: 6581324
Chemical ID:
6581324
Name [?]:
2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbamoylmethyl 4-(4-methyl-1-piperidyl)-3-nitro-benzoate
SMILES [?]:
CC1CCN(CC1)c2ccc(cc2[N+](=O)[O-])C(=O)OCC(=O)Nc3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C23H25N3O7/c1-15-6-8-25(9-7-15)18-4-2-16(12-19(18)26(29)30)23(28)33-14-22(27)24-17-3-5-20-21(13-17)32-11-10-31-20/h2-5,12-13,15H,6-11,14H2,1H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,10,25,9,26,3,7,4,6,32,31,12,29,20,2,11,24,8,13,27,28,21,17,23,5,14,22,18,15,16,33,30,19/E:(6,7)(8,9)(29,30)/CRV:26.5/rA:33nCCCCNCCCCCCCCN+OO-COOCCONCCCCCCOCCO/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s13;d14;s14;s11;d17;s17;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s28;s30;s31;s27s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25N3O7 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.07864 |
Area: | 684.549 |
Solvation: | -12.0351 |
Coulombic: | -71.7573 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 455.461 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 10 |
XLogP: | 3.67 |
LogP (Chemaxon): | 3.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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