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Chemical ID: 6445700
Chemical ID:
6445700
Name [?]:
[2-[[2-(4-chlorophenoxy)acetyl]aminoiminomethyl]phenyl] 4-methoxybenzoate
SMILES [?]:
COc1ccc(cc1)C(=O)Oc2ccccc2C=NNC(=O)COc3ccc(cc3)Cl
InChi [?]:
InChI=1/C23H19ClN2O5/c1-29-19-10-6-16(7-11-19)23(28)31-21-5-3-2-4-17(21)14-25-26-22(27)15-30-20-12-8-18(24)9-13-20/h2-14H,15H2,1H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,15,14,16,13,5,7,27,29,4,8,26,30,18,23,6,17,28,3,25,12,21,9,31,19,20,22,10,2,24,11/E:(6,7)(8,9)(10,11)(12,13)/rA:31nCOCCCCCCCOOCCCCCCCNNCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;w18;s19;s20;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19ClN2O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0623 |
Area: | 688.86 |
Solvation: | -7.15918 |
Coulombic: | -54.116 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 438.86 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.71 |
LogP (Chemaxon): | 4.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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