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Chemical ID: 5591948
Chemical ID:
5591948
Name [?]:
[2-ethoxy-4-[[2-(4-methylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-nitrobenzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2ccc(cc2)[N+](=O)[O-])C=NNC(=O)COc3ccc(cc3)C
InChi [?]:
InChI=1/C25H23N3O7/c1-3-33-23-14-18(15-26-27-24(29)16-34-21-11-4-17(2)5-12-21)6-13-22(23)35-25(30)19-7-9-20(10-8-19)28(31)32/h4-15H,3,16H2,1-2H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,35,2,31,33,7,14,18,15,17,30,34,8,5,22,27,32,6,13,16,29,9,4,25,11,23,24,19,26,12,20,21,3,28,10/E:(4,5)(7,8)(9,10)(11,12)(31,32)/CRV:28.5/rA:35nCCOCCCCCCOCOCCCCCCN+OO-CNNCOCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;d19;s19;s6;w22;s23;s24;d25;s25;s27;s28;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23N3O7 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.80255 |
Area: | 756.724 |
Solvation: | -13.1155 |
Coulombic: | -64.201 |
Bond Count [?]
All: | 37 |
Single: | 24 |
Double: | 13 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 477.466 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 10 |
XLogP: | 5.45 |
LogP (Chemaxon): | 4.76 |
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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