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Chemical ID: 6646961
Chemical ID:
6646961
Name [?]:
[4-bromo-2-[[2-(4-methylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc(cc2C=NNC(=O)COc3ccc(cc3)C)Br
InChi [?]:
InChI=1/C24H21BrN2O4/c1-16-3-7-18(8-4-16)24(29)31-22-12-9-20(25)13-19(22)14-26-27-23(28)15-30-21-10-5-17(2)6-11-21/h3-14H,15H2,1-2H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,30,3,7,26,28,4,6,13,25,29,12,15,17,22,2,27,5,16,14,24,11,20,8,31,18,19,21,9,23,10/E:(3,4)(5,6)(7,8)(10,11)/rA:31nCCCCCCCCOOCCCCCCCNNCOCOCCCCCCCBr/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;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21BrN2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5731 |
Area: | 688.068 |
Solvation: | -5.62862 |
Coulombic: | -47.3566 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 481.339 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.85 |
LogP (Chemaxon): | 5.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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