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Chemical ID: 6650428
Chemical ID:
6650428
Name [?]:
[4-[[2-(4-propylphenoxy)acetyl]aminoiminomethyl]phenyl] 3-chlorobenzoate
SMILES [?]:
CCCc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc(c3)Cl
InChi [?]:
InChI=1/C25H23ClN2O4/c1-2-4-18-7-11-22(12-8-18)31-17-24(29)28-27-16-19-9-13-23(14-10-19)32-25(30)20-5-3-6-21(26)15-20/h3,5-16H,2,4,17H2,1H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,2,28,3,27,29,5,9,18,22,6,8,19,21,31,16,11,4,17,26,30,7,20,12,24,32,15,14,13,25,10,23/E:(7,8)(9,10)(11,12)(13,14)/rA:32nCCCCCCCCCOCCONNCCCCCCCOCOCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s20;s23;d24;s24;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23ClN2O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1558 |
Area: | 734.696 |
Solvation: | -6.21159 |
Coulombic: | -47.6396 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 450.914 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 7.27 |
LogP (Chemaxon): | 6.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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