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Chemical ID: 4129658
Chemical ID:
4129658
Name [?]:
[2-[(3-methylbenzoyl)aminoiminomethyl]phenyl] 4-chlorobenzoate
SMILES [?]:
Cc1cccc(c1)C(=O)NN=Cc2ccccc2OC(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C22H17ClN2O3/c1-15-5-4-7-17(13-15)21(26)25-24-14-18-6-2-3-8-20(18)28-22(27)16-9-11-19(23)12-10-16/h2-14H,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,15,16,4,3,14,5,17,23,27,24,26,7,12,2,22,6,13,25,18,8,20,28,11,10,9,21,19/E:(9,10)(11,12)/rA:28nCCCCCCCCONNCCCCCCCOCOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17ClN2O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3028 |
Area: | 622.043 |
Solvation: | -3.24824 |
Coulombic: | -42.8646 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 392.835 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.55 |
LogP (Chemaxon): | 5.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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