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Chemical ID: 7021239
Chemical ID:
7021239
Name [?]:
[4-[[2-(4-chlorophenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] 3,4-dimethoxybenzoate
SMILES [?]:
COc1ccc(cc1OC)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccc(cc3)Cl
InChi [?]:
InChI=1/C25H23ClN2O7/c1-31-20-11-5-17(13-23(20)33-3)25(30)35-21-10-4-16(12-22(21)32-2)14-27-28-24(29)15-34-19-8-6-18(26)7-9-19/h4-14H,15H2,1-3H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,21,10,16,5,31,33,30,34,15,4,18,7,22,27,17,6,32,29,3,14,19,8,25,11,35,23,24,26,12,2,20,9,28,13/E:(6,7)(8,9)/rA:35nCOCCCCCCOCCOOCCCCCCOCCNNCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;w22;s23;s24;d25;s25;s27;s28;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23ClN2O7 |
All Atoms: | 58 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.20834 |
Area: | 780.325 |
Solvation: | -11.2998 |
Coulombic: | -65.9905 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 498.912 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 5.01 |
LogP (Chemaxon): | 4.01 |
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.
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