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Chemical ID: 6628561
Chemical ID:
6628561
Name [?]:
[4-[[2-(2,4-dichlorophenoxy)acetyl]aminoiminomethyl]phenyl] 3,4-dimethoxybenzoate
SMILES [?]:
COc1ccc(cc1OC)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C24H20Cl2N2O6/c1-31-21-9-5-16(11-22(21)32-2)24(30)34-18-7-3-15(4-8-18)13-27-28-23(29)14-33-20-10-6-17(25)12-19(20)26/h3-13H,14H2,1-2H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,10,16,18,5,29,15,19,4,28,7,31,20,25,17,6,30,14,32,27,3,8,23,11,34,33,21,22,24,12,2,9,26,13/E:(3,4)(7,8)/rA:34nCOCCCCCCOCCOOCCCCCCCNNCOCOCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s32;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H20Cl2N2O6 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.95342 |
Area: | 764.486 |
Solvation: | -10.1587 |
Coulombic: | -58.804 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 503.331 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 5.98 |
LogP (Chemaxon): | 4.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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