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Chemical ID: 6621604
Chemical ID:
6621604
Name [?]:
[4-[[2-(4-butoxyphenoxy)acetyl]aminoiminomethyl]phenyl] 2-chlorobenzoate
SMILES [?]:
CCCCOc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3Cl
InChi [?]:
InChI=1/C26H25ClN2O5/c1-2-3-16-32-20-12-14-21(15-13-20)33-18-25(30)29-28-17-19-8-10-22(11-9-19)34-26(31)23-6-4-5-7-24(23)27/h4-15,17H,2-3,16,18H2,1H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,2,3,30,31,29,32,20,24,21,23,7,11,8,10,4,18,13,19,6,9,22,28,33,14,26,34,17,16,15,27,5,12,25/E:(8,9)(10,11)(12,13)(14,15)/rA:34nCCCCOCCCCCCOCCONNCCCCCCCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s25;d26;s26;s28;d29;s30;d31;d28s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25ClN2O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6412 |
Area: | 765.99 |
Solvation: | -7.50854 |
Coulombic: | -54.0356 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 480.94 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 7.06 |
LogP (Chemaxon): | 5.72 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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