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Chemical ID: 6650152
Chemical ID:
6650152
Name [?]:
[4-[[2-(2-methylphenoxy)acetyl]aminoiminomethyl]phenyl] 3-phenylprop-2-enoate
SMILES [?]:
Cc1ccccc1OCC(=O)NN=Cc2ccc(cc2)OC(=O)C=Cc3ccccc3
InChi [?]:
InChI=1/C25H22N2O4/c1-19-7-5-6-10-23(19)30-18-24(28)27-26-17-21-11-14-22(15-12-21)31-25(29)16-13-20-8-3-2-4-9-20/h2-17H,18H2,1H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,29,28,30,4,5,3,27,31,6,16,20,25,17,19,24,14,9,2,26,15,18,7,10,22,13,12,11,23,8,21/E:(3,4)(8,9)(11,12)(14,15)/rA:31nCCCCCCCOCCONNCCCCCCCOCOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;d22;s22;w24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22N2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.93686 |
Area: | 666.956 |
Solvation: | -6.73704 |
Coulombic: | -46.4814 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 414.453 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.68 |
LogP (Chemaxon): | 5.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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