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Chemical ID: 6650164
Chemical ID:
6650164
Name [?]:
[4-[[2-(3-chlorophenoxy)acetyl]aminoiminomethyl]phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3cccc(c3)Cl
InChi [?]:
InChI=1/C23H19ClN2O4/c1-16-5-9-18(10-6-16)23(28)30-20-11-7-17(8-12-20)14-25-26-22(27)15-29-21-4-2-3-19(24)13-21/h2-14H,15H2,1H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,26,27,25,3,7,13,15,4,6,12,16,29,17,22,2,14,5,28,11,24,20,8,30,18,19,21,9,23,10/E:(5,6)(7,8)(9,10)(11,12)/rA:30nCCCCCCCCOOCCCCCCCNNCOCOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;w17;s18;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19ClN2O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.812 |
Area: | 683.499 |
Solvation: | -6.27553 |
Coulombic: | -47.0208 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 422.861 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.24 |
LogP (Chemaxon): | 5.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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