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Chemical ID: 4109052
Chemical ID:
4109052
Name [?]:
[4-[(2-bromobenzoyl)aminoiminomethyl]phenyl] benzoate
SMILES [?]:
c1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3ccccc3Br
InChi [?]:
InChI=1/C21H15BrN2O3/c22-19-9-5-4-8-18(19)20(25)24-23-14-15-10-12-17(13-11-15)27-21(26)16-6-2-1-3-7-16/h1-14H,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,23,24,3,5,22,25,12,14,11,15,16,13,4,10,21,26,19,7,27,17,18,20,8,9/E:(2,3)(6,7)(10,11)(12,13)/rA:27nCCCCCCCOOCCCCCCCNNCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15BrN2O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9021 |
Area: | 593.271 |
Solvation: | -3.9297 |
Coulombic: | -41.4878 |
Bond Count [?]
All: | 29 |
Single: | 17 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 423.259 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.29 |
LogP (Chemaxon): | 5.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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