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Chemical ID: 6646894
Chemical ID:
6646894
Name [?]:
[4-[(4-chlorobenzoyl)aminoiminomethyl]-2-methoxy-phenyl] 4-methoxybenzoate
SMILES [?]:
COc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C23H19ClN2O5/c1-29-19-10-6-17(7-11-19)23(28)31-20-12-3-15(13-21(20)30-2)14-25-26-22(27)16-4-8-18(24)9-5-16/h3-14H,1-2H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,19,14,26,30,5,7,27,29,4,8,13,16,20,15,25,6,28,3,12,17,23,9,31,21,22,24,10,2,18,11/E:(4,5)(6,7)(8,9)(10,11)/rA:31nCOCCCCCCCOOCCCCCCOCCNNCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s15;w20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19ClN2O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4764 |
Area: | 676.715 |
Solvation: | -6.44145 |
Coulombic: | -55.0947 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 438.86 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.68 |
LogP (Chemaxon): | 4.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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