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Chemical ID: 7021165
Chemical ID:
7021165
Name [?]:
[2-ethoxy-4-[(4-nitrobenzoyl)aminoiminomethyl]phenyl] 3,4,5-trimethoxybenzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2cc(c(c(c2)OC)OC)OC)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C26H25N3O9/c1-5-37-21-12-16(15-27-28-25(30)17-7-9-19(10-8-17)29(32)33)6-11-20(21)38-26(31)18-13-22(34-2)24(36-4)23(14-18)35-3/h6-15H,5H2,1-4H3,(H,28,30)
InChi Info:
AuxInfo=1/1/N:1,20,24,22,2,7,31,35,32,34,8,5,18,14,25,6,30,13,33,9,4,17,15,16,28,11,26,27,36,29,12,37,38,19,23,21,3,10/E:(2,3)(7,8)(9,10)(13,14)(22,23)(32,33)(34,35)/CRV:29.5/rA:38nCCOCCCCCCOCOCCCCCCOCOCOCCNNCOCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s15;s23;s6;w25;s26;s27;d28;s28;s30;d31;s32;d33;d30s34;s33;d36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25N3O9 |
All Atoms: | 63 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.43254 |
Area: | 807.664 |
Solvation: | -15.7591 |
Coulombic: | -77.6919 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 523.492 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 12 |
XLogP: | 4.68 |
LogP (Chemaxon): | 3.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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