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Chemical ID: 4899359
Chemical ID:
4899359
Name [?]:
[4-[(2-methylbenzoyl)aminoiminomethyl]phenyl] 3-chlorobenzoate
SMILES [?]:
Cc1ccccc1C(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc(c3)Cl
InChi [?]:
InChI=1/C22H17ClN2O3/c1-15-5-2-3-8-20(15)21(26)25-24-14-16-9-11-19(12-10-16)28-22(27)17-6-4-7-18(23)13-17/h2-14H,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,4,5,24,3,23,25,6,14,18,15,17,27,12,2,13,22,26,16,7,8,20,28,11,10,9,21,19/E:(9,10)(11,12)/rA:28nCCCCCCCCONNCCCCCCCOCOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17ClN2O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8928 |
Area: | 621.958 |
Solvation: | -3.65612 |
Coulombic: | -41.9532 |
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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