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Chemical ID: 4128313
Chemical ID:
4128313
Name [?]:
[1-[2-(3-chlorophenoxy)propanoylaminoiminomethyl]-2-naphthyl] 4-methoxybenzoate
SMILES [?]:
CC(C(=O)NN=Cc1c2ccccc2ccc1OC(=O)c3ccc(cc3)OC)Oc4cccc(c4)Cl
InChi [?]:
InChI=1/C28H23ClN2O5/c1-18(35-23-8-5-7-21(29)16-23)27(32)31-30-17-25-24-9-4-3-6-19(24)12-15-26(25)36-28(33)20-10-13-22(34-2)14-11-20/h3-18H,1-2H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,28,12,11,32,13,33,31,10,22,26,15,23,25,16,35,7,2,14,21,34,24,30,9,8,17,3,19,36,6,5,4,20,27,29,18/E:(10,11)(13,14)/rA:36cCCCONNCCCCCCCCCCCOCOCCCCCCOCOCCCCCCCl/rB:s1;s2;d3;s3;s5;w6;s7;s8;s9;d10;s11;d12;d9s13;s14;d15;d8s16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;s27;s2;s29;s30;d31;s32;d33;d30s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H23ClN2O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2439 |
Area: | 732.555 |
Solvation: | -7.06993 |
Coulombic: | -55.2693 |
Bond Count [?]
All: | 39 |
Single: | 25 |
Double: | 14 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 502.945 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 7.51 |
LogP (Chemaxon): | 6.05 |
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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