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Chemical ID: 6649973
Chemical ID:
6649973
Name [?]:
[4-[[2-(4-isopropylphenoxy)acetyl]aminoiminomethyl]phenyl] 3-chlorobenzoate
SMILES [?]:
CC(C)c1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc(c3)Cl
InChi [?]:
InChI=1/C25H23ClN2O4/c1-17(2)19-8-12-22(13-9-19)31-16-24(29)28-27-15-18-6-10-23(11-7-18)32-25(30)20-4-3-5-21(26)14-20/h3-15,17H,16H2,1-2H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,3,28,27,29,18,22,5,9,19,21,6,8,31,16,11,2,17,4,26,30,7,20,12,24,32,15,14,13,25,10,23/E:(1,2)(6,7)(8,9)(10,11)(12,13)/rA:32nCCCCCCCCCOCCONNCCCCCCCOCOCCCCCCCl/rB:s1;s2;s2;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: | 12.0259 |
Area: | 728.422 |
Solvation: | -6.18462 |
Coulombic: | -47.5939 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 450.914 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 7.2 |
LogP (Chemaxon): | 5.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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