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Chemical ID: 6621313
Chemical ID:
6621313
Name [?]:
[4-[2-(4-bromophenoxy)propanoylaminoiminomethyl]-2-methoxy-phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)C(C)Oc3ccc(cc3)Br
InChi [?]:
InChI=1/C25H23BrN2O5/c1-16-4-7-19(8-5-16)25(30)33-22-13-6-18(14-23(22)31-3)15-27-28-24(29)17(2)32-21-11-9-20(26)10-12-21/h4-15,17H,1-3H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,25,18,3,7,13,4,6,29,31,28,32,12,15,19,2,24,14,5,30,27,11,16,22,8,33,20,21,23,9,17,26,10/E:(4,5)(7,8)(9,10)(11,12)/rA:33cCCCCCCCCOOCCCCCCOCCNNCOCCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;s17;s14;w19;s20;s21;d22;s22;s24;s24;s26;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23BrN2O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0538 |
Area: | 718.865 |
Solvation: | -6.91783 |
Coulombic: | -55.0915 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 511.365 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.59 |
LogP (Chemaxon): | 5.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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