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Chemical ID: 6621282
Chemical ID:
6621282
Name [?]:
[4-[2-(4-bromophenoxy)propanoylaminoiminomethyl]phenyl] 2-chlorobenzoate
SMILES [?]:
CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2ccccc2Cl)Oc3ccc(cc3)Br
InChi [?]:
InChI=1/C23H18BrClN2O4/c1-15(30-18-12-8-17(24)9-13-18)22(28)27-26-14-16-6-10-19(11-7-16)31-23(29)20-4-2-3-5-21(20)25/h2-15H,1H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,19,20,18,21,9,13,27,29,10,12,26,30,7,2,8,28,25,11,17,22,3,15,31,23,6,5,4,16,24,14/E:(6,7)(8,9)(10,11)(12,13)/rA:31cCCCONNCCCCCCCOCOCCCCCCClOCCCCCCBr/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;s2;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18BrClN2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4552 |
Area: | 697.238 |
Solvation: | -5.97578 |
Coulombic: | -47.6846 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 501.757 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 7.12 |
LogP (Chemaxon): | 6.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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