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Chemical ID: 6451470
Chemical ID:
6451470
Name [?]:
[2,4-dibromo-6-[[2-(4-chlorophenyl)acetyl]aminoiminomethyl]phenyl] benzoate
SMILES [?]:
c1ccc(cc1)C(=O)Oc2c(cc(cc2Br)Br)C=NNC(=O)Cc3ccc(cc3)Cl
InChi [?]:
InChI=1/C22H15Br2ClN2O3/c23-17-11-16(13-26-27-20(28)10-14-6-8-18(25)9-7-14)21(19(24)12-17)30-22(29)15-4-2-1-3-5-15/h1-9,11-13H,10H2,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,25,29,26,28,23,12,14,18,24,4,11,13,27,15,21,10,7,17,16,30,19,20,22,8,9/E:(2,3)(4,5)(6,7)(8,9)/rA:30nCCCCCCCOOCCCCCCBrBrCNNCOCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s15;s13;s11;w18;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H15Br2ClN2O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7833 |
Area: | 684.786 |
Solvation: | -4.33637 |
Coulombic: | -40.0594 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 550.627 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 7.53 |
LogP (Chemaxon): | 6.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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