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Chemical ID: 6629629
Chemical ID:
6629629
Name [?]:
[2-ethoxy-4-[[2-(4-nitrophenoxy)acetyl]aminoiminomethyl]phenyl] 4-ethoxybenzoate
SMILES [?]:
CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)COc3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C26H25N3O8/c1-3-34-21-10-6-19(7-11-21)26(31)37-23-14-5-18(15-24(23)35-4-2)16-27-28-25(30)17-36-22-12-8-20(9-13-22)29(32)33/h5-16H,3-4,17H2,1-2H3,(H,28,30)
InChi Info:
AuxInfo=1/1/N:1,21,2,20,15,6,8,31,33,5,9,30,34,14,17,22,27,16,7,32,4,29,13,18,25,10,23,24,35,26,11,36,37,3,19,28,12/E:(6,7)(8,9)(10,11)(12,13)(32,33)/CRV:29.5/rA:37nCCOCCCCCCCOOCCCCCCOCCCNNCOCOCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s20;s16;w22;s23;s24;d25;s25;s27;s28;s29;d30;s31;d32;d29s33;s32;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25N3O8 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.24518 |
Area: | 798.788 |
Solvation: | -14.7245 |
Coulombic: | -70.2253 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 14 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 507.492 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 11 |
XLogP: | 5.35 |
LogP (Chemaxon): | 4.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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