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Chemical ID: 5844971
Chemical ID:
5844971
Name [?]:
[2-[[2-(2-chlorophenoxy)acetyl]aminoiminomethyl]phenyl] 3,4,5-trimethoxybenzoate
SMILES [?]:
COc1cc(cc(c1OC)OC)C(=O)Oc2ccccc2C=NNC(=O)COc3ccccc3Cl
InChi [?]:
InChI=1/C25H23ClN2O7/c1-31-21-12-17(13-22(32-2)24(21)33-3)25(30)35-19-10-6-4-8-16(19)14-27-28-23(29)15-34-20-11-7-5-9-18(20)26/h4-14H,15H2,1-3H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,12,10,19,32,18,31,20,33,17,30,4,6,22,27,21,5,34,16,29,3,7,25,8,13,35,23,24,26,14,2,11,9,28,15/E:(1,2)(12,13)(21,22)(31,32)/rA:35nCOCCCCCCOCOCCOOCCCCCCCNNCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;s16;d17;s18;d19;d16s20;s21;w22;s23;s24;d25;s25;s27;s28;s29;d30;s31;d32;d29s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23ClN2O7 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.1325 |
Area: | 749.818 |
Solvation: | -10.6129 |
Coulombic: | -67.1754 |
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: | 5.14 |
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
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