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Chemical ID: 6445837
Chemical ID:
6445837
Name [?]:
[5-[[2-(4-chlorophenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] benzoate
SMILES [?]:
COc1ccc(cc1OC(=O)c2ccccc2)C=NNC(=O)COc3ccc(cc3)Cl
InChi [?]:
InChI=1/C23H19ClN2O5/c1-29-20-12-7-16(13-21(20)31-23(28)17-5-3-2-4-6-17)14-25-26-22(27)15-30-19-10-8-18(24)9-11-19/h2-14H,15H2,1H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,15,14,16,13,17,5,27,29,26,30,4,7,18,23,6,12,28,25,3,8,21,10,31,19,20,22,11,2,24,9/E:(3,4)(5,6)(8,9)(10,11)/rA:31nCOCCCCCCOCOCCCCCCCNNCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s6;w18;s19;s20;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19ClN2O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.52458 |
Area: | 689.142 |
Solvation: | -7.70398 |
Coulombic: | -54.0809 |
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: | 5.45 |
LogP (Chemaxon): | 4.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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