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Chemical ID: 6628322
Chemical ID:
6628322
Name [?]:
[4-[(4-chlorobenzoyl)aminoiminomethyl]-2-ethoxy-phenyl] benzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C23H19ClN2O4/c1-2-29-21-14-16(15-25-26-22(27)17-9-11-19(24)12-10-17)8-13-20(21)30-23(28)18-6-4-3-5-7-18/h3-15H,2H2,1H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,16,15,17,14,18,7,25,29,26,28,8,5,19,6,24,13,27,9,4,22,11,30,20,21,23,12,3,10/E:(4,5)(6,7)(9,10)(11,12)/rA:30nCCOCCCCCCOCOCCCCCCCNNCOCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s6;w19;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19ClN2O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5787 |
Area: | 660.991 |
Solvation: | -4.94605 |
Coulombic: | -49.3725 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 422.861 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.19 |
LogP (Chemaxon): | 5.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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