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Chemical ID: 6644110
Chemical ID:
6644110
Name [?]:
[4-[(4-methylbenzoyl)aminoiminomethyl]phenyl] 3-bromobenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc(c3)Br
InChi [?]:
InChI=1/C22H17BrN2O3/c1-15-5-9-17(10-6-15)21(26)25-24-14-16-7-11-20(12-8-16)28-22(27)18-3-2-4-19(23)13-18/h2-14H,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,24,23,25,3,7,14,18,4,6,15,17,27,12,2,13,5,22,26,16,8,20,28,11,10,9,21,19/E:(5,6)(7,8)(9,10)(11,12)/rA:28nCCCCCCCCONNCCCCCCCOCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17BrN2O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9366 |
Area: | 624.744 |
Solvation: | -3.68195 |
Coulombic: | -41.5009 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 437.286 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.73 |
LogP (Chemaxon): | 5.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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