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Chemical ID: 7330761
Chemical ID:
7330761
Name [?]:
1-(benzo[1,3]dioxol-5-ylcarbamoyl)ethyl 4-morpholino-3-nitro-benzoate
SMILES [?]:
CC(C(=O)Nc1ccc2c(c1)OCO2)OC(=O)c3ccc(c(c3)[N+](=O)[O-])N4CCOCC4
InChi [?]:
InChI=1/C21H21N3O8/c1-13(20(25)22-15-3-5-18-19(11-15)31-12-30-18)32-21(26)14-2-4-16(17(10-14)24(27)28)23-6-8-29-9-7-23/h2-5,10-11,13H,6-9,12H2,1H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,19,7,20,8,28,32,29,31,23,11,13,2,18,6,21,22,9,10,3,16,5,27,24,4,17,25,26,30,14,12,15/E:(6,7)(8,9)(27,28)/CRV:24.5/rA:32cCCCONCCCCCCOCOOCOCCCCCCN+OO-NCCOCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s10;s12;s9s13;s2;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;d24;s24;s21;s27;s28;s29;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3O8 |
All Atoms: | 53 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.8382 |
Area: | 659.528 |
Solvation: | -12.65 |
Coulombic: | -80.2386 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 443.407 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 11 |
XLogP: | 2.56 |
LogP (Chemaxon): | 2.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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