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Chemical ID: 6629357
Chemical ID:
6629357
Name [?]:
[2-methoxy-4-[[2-(2-nitrophenoxy)acetyl]aminoiminomethyl]phenyl] 4-propoxybenzoate
SMILES [?]:
CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccccc3[N+](=O)[O-]
InChi [?]:
InChI=1/C26H25N3O8/c1-3-14-35-20-11-9-19(10-12-20)26(31)37-23-13-8-18(15-24(23)34-2)16-27-28-25(30)17-36-22-7-5-4-6-21(22)29(32)33/h4-13,15-16H,3,14,17H2,1-2H3,(H,28,30)
InChi Info:
AuxInfo=1/1/N:1,21,2,32,31,33,30,16,7,9,6,10,15,3,18,22,27,17,8,5,34,29,14,19,25,11,23,24,35,26,12,36,37,20,4,28,13/E:(9,10)(11,12)(32,33)/CRV:29.5/rA:37nCCCOCCCCCCCOOCCCCCCOCCNNCOCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;w22;s23;s24;d25;s25;s27;s28;s29;d30;s31;d32;d29s33;s34;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25N3O8 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.74326 |
Area: | 788.118 |
Solvation: | -16.9597 |
Coulombic: | -69.1142 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 14 |
Chiral: | 1 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 507.492 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 11 |
XLogP: | 5.29 |
LogP (Chemaxon): | 4.51 |
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
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