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Chemical ID: 6628339
Chemical ID:
6628339
Name [?]:
[2-ethoxy-4-[2-(4-nitrophenoxy)propanoylaminoiminomethyl]phenyl] benzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)C(C)Oc3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C25H23N3O7/c1-3-33-23-15-18(9-14-22(23)35-25(30)19-7-5-4-6-8-19)16-26-27-24(29)17(2)34-21-12-10-20(11-13-21)28(31)32/h4-17H,3H2,1-2H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,25,2,16,15,17,14,18,7,29,31,28,32,8,5,19,24,6,13,30,27,9,4,22,11,20,21,33,23,12,34,35,3,26,10/E:(5,6)(7,8)(10,11)(12,13)(31,32)/CRV:28.5/rA:35cCCOCCCCCCOCOCCCCCCCNNCOCCOCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s6;w19;s20;s21;d22;s22;s24;s24;s26;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23N3O7 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.09191 |
Area: | 751.266 |
Solvation: | -12.6897 |
Coulombic: | -65.4949 |
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: | 5.54 |
LogP (Chemaxon): | 4.83 |
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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