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Chemical ID: 4289544
Chemical ID:
4289544
Name [?]:
[4-[(4-bromobenzoyl)aminoiminomethyl]phenyl] 4-bromobenzoate
SMILES [?]:
c1cc(ccc1C=NNC(=O)c2ccc(cc2)Br)OC(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C21H14Br2N2O3/c22-17-7-3-15(4-8-17)20(26)25-24-13-14-1-11-19(12-2-14)28-21(27)16-5-9-18(23)10-6-16/h1-13H,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,5,13,17,23,27,14,16,24,26,2,4,7,6,12,22,15,25,3,10,20,18,28,8,9,11,21,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:28nCCCCCCCNNCOCCCCCCBrOCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s3;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14Br2N2O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0885 |
Area: | 632.701 |
Solvation: | -3.72905 |
Coulombic: | -41.3864 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 502.156 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 7.09 |
LogP (Chemaxon): | 6.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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