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Chemical ID: 6631294
Chemical ID:
6631294
Name [?]:
[4-[[2-(3-chlorophenoxy)acetyl]aminoiminomethyl]phenyl] 4-propoxybenzoate
SMILES [?]:
CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3cccc(c3)Cl
InChi [?]:
InChI=1/C25H23ClN2O5/c1-2-14-31-21-12-8-19(9-13-21)25(30)33-22-10-6-18(7-11-22)16-27-28-24(29)17-32-23-5-3-4-20(26)15-23/h3-13,15-16H,2,14,17H2,1H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,2,29,30,28,16,18,7,9,15,19,6,10,3,32,20,25,17,8,31,5,14,27,23,11,33,21,22,24,12,4,26,13/E:(6,7)(8,9)(10,11)(12,13)/rA:33nCCCOCCCCCCCOOCCCCCCCNNCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23ClN2O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3815 |
Area: | 754.018 |
Solvation: | -7.46892 |
Coulombic: | -53.9489 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 466.913 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.5 |
LogP (Chemaxon): | 5.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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