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Chemical ID: 4130250
Chemical ID:
4130250
Name [?]:
[2-ethoxy-4-[[2-(2-nitrophenoxy)acetyl]aminoiminomethyl]phenyl] 4-methoxybenzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2ccc(cc2)OC)C=NNC(=O)COc3ccccc3[N+](=O)[O-]
InChi [?]:
InChI=1/C25H23N3O8/c1-3-34-23-14-17(8-13-22(23)36-25(30)18-9-11-19(33-2)12-10-18)15-26-27-24(29)16-35-21-7-5-4-6-20(21)28(31)32/h4-15H,3,16H2,1-2H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,20,2,31,30,32,29,7,14,18,15,17,8,5,21,26,6,13,16,33,28,9,4,24,11,22,23,34,25,12,35,36,19,3,27,10/E:(9,10)(11,12)(31,32)/CRV:28.5/rA:36nCCOCCCCCCOCOCCCCCCOCCNNCOCOCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s19;s6;w21;s22;s23;d24;s24;s26;s27;s28;d29;s30;d31;d28s32;s33;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23N3O8 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.94042 |
Area: | 759.522 |
Solvation: | -17.0476 |
Coulombic: | -68.5794 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 493.466 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 11 |
XLogP: | 4.93 |
LogP (Chemaxon): | 4.04 |
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.
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