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Chemical ID: 6650096
Chemical ID:
6650096
Name [?]:
[4-[[2-(3,4-dimethylphenoxy)acetyl]aminoiminomethyl]phenyl] 3-chlorobenzoate
SMILES [?]:
Cc1ccc(cc1C)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc(c3)Cl
InChi [?]:
InChI=1/C24H21ClN2O4/c1-16-6-9-22(12-17(16)2)30-15-23(28)27-26-14-18-7-10-21(11-8-18)31-24(29)19-4-3-5-20(25)13-19/h3-14H,15H2,1-2H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,8,27,26,28,3,17,21,4,18,20,6,30,15,10,2,7,16,25,29,19,5,11,23,31,14,13,12,24,9,22/E:(7,8)(10,11)/rA:31nCCCCCCCCOCCONNCCCCCCCOCOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;d23;s23;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21ClN2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3483 |
Area: | 702.193 |
Solvation: | -6.20656 |
Coulombic: | -46.7467 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 436.887 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.67 |
LogP (Chemaxon): | 5.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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