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Chemical ID: 6621373
Chemical ID:
6621373
Name [?]:
[4-[[2-(4-methoxyphenoxy)acetyl]aminoiminomethyl]phenyl] 2-chlorobenzoate
SMILES [?]:
COc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3Cl
InChi [?]:
InChI=1/C23H19ClN2O5/c1-29-17-10-12-18(13-11-17)30-15-22(27)26-25-14-16-6-8-19(9-7-16)31-23(28)20-4-2-3-5-21(20)24/h2-14H,15H2,1H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,27,28,26,29,17,21,18,20,4,8,5,7,15,10,16,3,6,19,25,30,11,23,31,14,13,12,24,2,9,22/E:(6,7)(8,9)(10,11)(12,13)/rA:31nCOCCCCCCOCCONNCCCCCCCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;d23;s23;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19ClN2O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.47971 |
Area: | 683.765 |
Solvation: | -7.61442 |
Coulombic: | -52.9771 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 438.86 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.72 |
LogP (Chemaxon): | 4.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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