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Chemical ID: 6627810
Chemical ID:
6627810
Name [?]:
[3-[(3-methoxybenzoyl)aminoiminomethyl]phenyl] 4-chlorobenzoate
SMILES [?]:
COc1cccc(c1)C(=O)NN=Cc2cccc(c2)OC(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C22H17ClN2O4/c1-28-19-6-3-5-17(13-19)21(26)25-24-14-15-4-2-7-20(12-15)29-22(27)16-8-10-18(23)11-9-16/h2-14H,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,16,5,15,6,4,17,24,28,25,27,19,8,13,14,23,7,26,3,18,9,21,29,12,11,10,22,2,20/E:(8,9)(10,11)/rA:29nCOCCCCCCCONNCCCCCCCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17ClN2O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.961 |
Area: | 646.387 |
Solvation: | -5.1987 |
Coulombic: | -47.9048 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 408.834 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.03 |
LogP (Chemaxon): | 4.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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