ChemDB: Chemical Search
Download
Chemical ID: 5790676
Chemical ID:
5790676
Name [?]:
[4-[[2-(3,4-dimethoxybenzoyl)aminoacetyl]aminoiminomethyl]phenyl] 4-nitrobenzoate
SMILES [?]:
COc1ccc(cc1OC)C(=O)NCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C25H22N4O8/c1-35-21-12-7-18(13-22(21)36-2)24(31)26-15-23(30)28-27-14-16-3-10-20(11-4-16)37-25(32)17-5-8-19(9-6-17)29(33)34/h3-14H,15H2,1-2H3,(H,26,31)(H,28,30)
InChi Info:
AuxInfo=1/1/N:1,10,21,25,30,34,5,31,33,22,24,4,7,19,14,20,29,6,32,23,3,8,15,11,27,13,18,17,35,16,12,28,36,37,2,9,26/E:(3,4)(5,6)(8,9)(10,11)(33,34)/CRV:29.5/rA:37nCOCCCCCCOCCONCCONNCCCCCCCOCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;s26;d27;s27;s29;d30;s31;d32;d29s33;s32;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22N4O8 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.64612 |
Area: | 788.298 |
Solvation: | -14.0613 |
Coulombic: | -84.1113 |
Bond Count [?]
All: | 39 |
Single: | 25 |
Double: | 14 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 506.464 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 12 |
XLogP: | 4.0 |
LogP (Chemaxon): | 2.84 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|