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Chemical ID: 6621510
Chemical ID:
6621510
Name [?]:
[4-[(3-bromobenzoyl)aminoiminomethyl]phenyl] 2-chlorobenzoate
SMILES [?]:
c1ccc(c(c1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3cccc(c3)Br)Cl
InChi [?]:
InChI=1/C21H14BrClN2O3/c22-16-5-3-4-15(12-16)20(26)25-24-13-14-8-10-17(11-9-14)28-21(27)18-6-1-2-7-19(18)23/h1-13H,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,2,23,22,24,6,3,12,14,11,15,26,16,13,21,25,10,5,4,19,7,27,28,17,18,20,8,9/E:(8,9)(10,11)/rA:28nCCCCCCCOOCCCCCCCNNCOCCCCCCBrCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14BrClN2O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7206 |
Area: | 626.519 |
Solvation: | -3.9424 |
Coulombic: | -41.3083 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 457.704 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.92 |
LogP (Chemaxon): | 5.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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