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Chemical ID: 4128370
Chemical ID:
4128370
Name [?]:
[4-[[2-(2,3-dichlorophenoxy)acetyl]aminoiminomethyl]phenyl] 4-methoxybenzoate
SMILES [?]:
COc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3cccc(c3Cl)Cl
InChi [?]:
InChI=1/C23H18Cl2N2O5/c1-30-17-11-7-16(8-12-17)23(29)32-18-9-5-15(6-10-18)13-26-27-21(28)14-31-20-4-2-3-19(24)22(20)25/h2-13H,14H2,1H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,27,28,26,14,16,5,7,13,17,4,8,18,23,15,6,3,12,29,25,21,30,9,32,31,19,20,22,10,2,24,11/E:(5,6)(7,8)(9,10)(11,12)/rA:32nCOCCCCCCCOOCCCCCCCNNCOCOCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;w18;s19;s20;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18Cl2N2O5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.109 |
Area: | 724.77 |
Solvation: | -8.0103 |
Coulombic: | -53.2555 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 473.305 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.34 |
LogP (Chemaxon): | 5.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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