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Chemical ID: 6647000
Chemical ID:
6647000
Name [?]:
[4-bromo-2-[[2-(3,4-dimethylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc(cc2C=NNC(=O)COc3ccc(c(c3)C)C)Br
InChi [?]:
InChI=1/C25H23BrN2O4/c1-16-4-7-19(8-5-16)25(30)32-23-11-9-21(26)13-20(23)14-27-28-24(29)15-31-22-10-6-17(2)18(3)12-22/h4-14H,15H2,1-3H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,31,30,3,7,26,4,6,13,25,12,29,15,17,22,2,27,28,5,16,14,24,11,20,8,32,18,19,21,9,23,10/E:(4,5)(7,8)/rA:32nCCCCCCCCOOCCCCCCCNNCOCOCCCCCCCCBr/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;s28;s27;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23BrN2O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0055 |
Area: | 705.234 |
Solvation: | -5.62541 |
Coulombic: | -47.1558 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 495.365 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 7.29 |
LogP (Chemaxon): | 6.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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