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Chemical ID: 6649967
Chemical ID:
6649967
Name [?]:
[4-[[2-(4-benzyloxyphenoxy)acetyl]aminoiminomethyl]phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)OCc4ccccc4
InChi [?]:
InChI=1/C30H26N2O5/c1-22-7-11-25(12-8-22)30(34)37-28-13-9-23(10-14-28)19-31-32-29(33)21-36-27-17-15-26(16-18-27)35-20-24-5-3-2-4-6-24/h2-19H,20-21H2,1H3,(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,35,34,36,33,37,3,7,13,15,4,6,12,16,26,28,25,29,17,31,22,2,14,32,5,27,24,11,20,8,18,19,21,9,30,23,10/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:37nCCCCCCCCOOCCCCCCCNNCOCOCCCCCCOCCCCCCC/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;s27;s30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H26N2O5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.13 |
Area: | 799.433 |
Solvation: | -7.8558 |
Coulombic: | -55.2448 |
Bond Count [?]
All: | 40 |
Single: | 25 |
Double: | 15 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 494.538 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 7.24 |
LogP (Chemaxon): | 6.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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