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Chemical ID: 4534867
Chemical ID:
4534867
Name [?]:
[4-[[2-(2,6-dimethylphenyl)aminoacetyl]aminoiminomethyl]-2-ethoxy-phenyl] 4-methylbenzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2ccc(cc2)C)C=NNC(=O)CNc3c(cccc3C)C
InChi [?]:
InChI=1/C27H29N3O4/c1-5-33-24-15-21(11-14-23(24)34-27(32)22-12-9-18(2)10-13-22)16-29-30-25(31)17-28-26-19(3)7-6-8-20(26)4/h6-16,28H,5,17H2,1-4H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,19,33,34,2,30,31,29,15,17,7,14,18,8,5,20,25,16,32,28,6,13,9,4,23,27,11,26,21,22,24,12,3,10/E:(3,4)(7,8)(9,10)(12,13)(19,20)/rA:34nCCOCCCCCCOCOCCCCCCCCNNCOCNCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s6;w20;s21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s32;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H29N3O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4421 |
Area: | 743.18 |
Solvation: | -6.13744 |
Coulombic: | -58.3189 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 459.537 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 5.87 |
LogP (Chemaxon): | 5.56 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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