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Chemical ID: 5796927
Chemical ID:
5796927
Name [?]:
[4-[[2-(4-chlorophenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] 4-nitrobenzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2ccc(cc2)[N+](=O)[O-])C=NNC(=O)COc3ccc(cc3)Cl
InChi [?]:
InChI=1/C23H18ClN3O7/c1-32-21-12-15(13-25-26-22(28)14-33-19-9-5-17(24)6-10-19)2-11-20(21)34-23(29)16-3-7-18(8-4-16)27(30)31/h2-13H,14H2,1H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,6,13,17,30,32,14,16,29,33,7,4,21,26,5,12,31,15,28,8,3,24,10,34,22,23,18,25,11,19,20,2,27,9/E:(3,4)(5,6)(7,8)(9,10)(30,31)/CRV:27.5/rA:34nCOCCCCCCOCOCCCCCCN+OO-CNNCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;d18;s18;s5;w21;s22;s23;d24;s24;s26;s27;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18ClN3O7 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.1903 |
Area: | 739.529 |
Solvation: | -13.2979 |
Coulombic: | -63.9631 |
Bond Count [?]
All: | 36 |
Single: | 23 |
Double: | 13 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 483.858 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 10 |
XLogP: | 5.22 |
LogP (Chemaxon): | 4.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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