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Chemical ID: 5094080
Chemical ID:
5094080
Name [?]:
[2-[[2-(p-tolyl)acetyl]aminoiminomethyl]phenyl] 4-chlorobenzoate
SMILES [?]:
Cc1ccc(cc1)CC(=O)NN=Cc2ccccc2OC(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C23H19ClN2O3/c1-16-6-8-17(9-7-16)14-22(27)26-25-15-19-4-2-3-5-21(19)29-23(28)18-10-12-20(24)13-11-18/h2-13,15H,14H2,1H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,16,17,15,18,3,7,4,6,24,28,25,27,8,13,2,5,23,14,26,19,9,21,29,12,11,10,22,20/E:(6,7)(8,9)(10,11)(12,13)/rA:29nCCCCCCCCCONNCCCCCCCOCOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19ClN2O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1927 |
Area: | 654.891 |
Solvation: | -4.17959 |
Coulombic: | -40.667 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 406.861 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.37 |
LogP (Chemaxon): | 5.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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