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Chemical ID: 6650095
Chemical ID:
6650095
Name [?]:
[4-[(2-phenoxyacetyl)aminoiminomethyl]phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccccc3
InChi [?]:
InChI=1/C23H20N2O4/c1-17-7-11-19(12-8-17)23(27)29-21-13-9-18(10-14-21)15-24-25-22(26)16-28-20-5-3-2-4-6-20/h2-15H,16H2,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,27,26,28,25,29,3,7,13,15,4,6,12,16,17,22,2,14,5,24,11,20,8,18,19,21,9,23,10/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:29nCCCCCCCCOOCCCCCCCNNCOCOCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20N2O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.95883 |
Area: | 647.791 |
Solvation: | -6.23594 |
Coulombic: | -47.1417 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 388.416 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.61 |
LogP (Chemaxon): | 4.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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