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Chemical ID: 6438028
Chemical ID:
6438028
Name [?]:
[2-[(2,4-dichlorobenzoyl)aminoiminomethyl]phenyl] benzoate
SMILES [?]:
c1ccc(cc1)C(=O)Oc2ccccc2C=NNC(=O)c3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C21H14Cl2N2O3/c22-16-10-11-17(18(23)12-16)20(26)25-24-13-15-8-4-5-9-19(15)28-21(27)14-6-2-1-3-7-14/h1-13H,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,12,3,5,14,11,23,22,25,16,4,15,24,21,26,10,19,7,28,27,17,18,20,8,9/E:(2,3)(6,7)/rA:28nCCCCCCCOOCCCCCCCNNCOCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s15;w16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14Cl2N2O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9734 |
Area: | 625.693 |
Solvation: | -3.66897 |
Coulombic: | -42.2627 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 413.253 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.74 |
LogP (Chemaxon): | 5.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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