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Chemical ID: 4136497
Chemical ID:
4136497
Name [?]:
[2-[(2-methoxybenzoyl)aminoiminomethyl]phenyl] 4-chlorobenzoate
SMILES [?]:
COc1ccccc1C(=O)NN=Cc2ccccc2OC(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C22H17ClN2O4/c1-28-20-9-5-3-7-18(20)21(26)25-24-14-16-6-2-4-8-19(16)29-22(27)15-10-12-17(23)13-11-15/h2-14H,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,16,6,17,5,15,7,18,4,24,28,25,27,13,23,14,26,8,19,3,9,21,29,12,11,10,22,2,20/E:(10,11)(12,13)/rA:29nCOCCCCCCCONNCCCCCCCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;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: | C22H17ClN2O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2366 |
Area: | 626.939 |
Solvation: | -5.43688 |
Coulombic: | -48.0984 |
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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