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Chemical ID: 6646652
Chemical ID:
6646652
Name [?]:
[4-bromo-2-[[2-(4-methoxyphenoxy)acetyl]aminoiminomethyl]phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc(cc2C=NNC(=O)COc3ccc(cc3)OC)Br
InChi [?]:
InChI=1/C24H21BrN2O5/c1-16-3-5-17(6-4-16)24(29)32-22-12-7-19(25)13-18(22)14-26-27-23(28)15-31-21-10-8-20(30-2)9-11-21/h3-14H,15H2,1-2H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,31,3,7,4,6,13,26,28,25,29,12,15,17,22,2,5,16,14,27,24,11,20,8,32,18,19,21,9,30,23,10/E:(3,4)(5,6)(8,9)(10,11)/rA:32nCCCCCCCCOOCCCCCCCNNCOCOCCCCCCOCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;w17;s18;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s27;s30;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21BrN2O5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6527 |
Area: | 703.301 |
Solvation: | -6.92979 |
Coulombic: | -53.6024 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 497.338 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.33 |
LogP (Chemaxon): | 5.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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