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Chemical ID: 6438039
Chemical ID:
6438039
Name [?]:
[2-[(4-methoxybenzoyl)aminoiminomethyl]phenyl] 3,4,5-trimethoxybenzoate
SMILES [?]:
COc1ccc(cc1)C(=O)NN=Cc2ccccc2OC(=O)c3cc(c(c(c3)OC)OC)OC
InChi [?]:
InChI=1/C25H24N2O7/c1-30-19-11-9-16(10-12-19)24(28)27-26-15-17-7-5-6-8-20(17)34-25(29)18-13-21(31-2)23(33-4)22(14-18)32-3/h5-15H,1-4H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,30,34,32,16,17,15,18,5,7,4,8,28,24,13,6,14,23,3,19,27,25,26,9,21,12,11,10,22,2,29,33,31,20/E:(2,3)(9,10)(11,12)(13,14)(21,22)(31,32)/rA:34nCOCCCCCCCONNCCCCCCCOCOCCCCCCOCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;s29;s26;s31;s25;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H24N2O7 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.4359 |
Area: | 703.554 |
Solvation: | -9.15296 |
Coulombic: | -67.8946 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 464.467 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 4.75 |
LogP (Chemaxon): | 3.46 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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