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Chemical ID: 6628574
Chemical ID:
6628574
Name [?]:
[4-[[2-(2-nitrophenoxy)acetyl]aminoiminomethyl]phenyl] 3,4-dimethoxybenzoate
SMILES [?]:
COc1ccc(cc1OC)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccccc3[N+](=O)[O-]
InChi [?]:
InChI=1/C24H21N3O8/c1-32-21-12-9-17(13-22(21)33-2)24(29)35-18-10-7-16(8-11-18)14-25-26-23(28)15-34-20-6-4-3-5-19(20)27(30)31/h3-14H,15H2,1-2H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,10,30,29,31,28,16,18,5,15,19,4,7,20,25,17,6,14,32,27,3,8,23,11,21,22,33,24,12,34,35,2,9,26,13/E:(7,8)(10,11)(30,31)/CRV:27.5/rA:35nCOCCCCCCOCCOOCCCCCCCNNCOCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s32;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21N3O8 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.343361 |
Area: | 737.672 |
Solvation: | -18.0984 |
Coulombic: | -67.058 |
Bond Count [?]
All: | 37 |
Single: | 24 |
Double: | 13 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 479.439 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 11 |
XLogP: | 4.51 |
LogP (Chemaxon): | 3.69 |
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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