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Chemical ID: 7020723
Chemical ID:
7020723
Name [?]:
[4-(4-benzamidobutanoylaminoiminomethyl)phenyl] 3-nitrobenzoate
SMILES [?]:
c1ccc(cc1)C(=O)NCCCC(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C25H22N4O6/c30-23(10-5-15-26-24(31)19-6-2-1-3-7-19)28-27-17-18-11-13-22(14-12-18)35-25(32)20-8-4-9-21(16-20)29(33)34/h1-4,6-9,11-14,16-17H,5,10,15H2,(H,26,31)(H,28,30)
InChi Info:
AuxInfo=1/1/N:1,2,6,29,11,3,5,28,30,12,19,23,20,22,10,32,17,18,4,27,31,21,13,7,25,9,16,15,33,14,8,26,34,35,24/E:(2,3)(6,7)(11,12)(13,14)(33,34)/CRV:29.5/rA:35nCCCCCCCONCCCCONNCCCCCCCOCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s21;s24;d25;s25;s27;d28;s29;d30;d27s31;s31;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22N4O6 |
All Atoms: | 57 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.27629 |
Area: | 784.237 |
Solvation: | -11.3296 |
Coulombic: | -70.8142 |
Bond Count [?]
All: | 37 |
Single: | 23 |
Double: | 14 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 474.466 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 10 |
XLogP: | 4.95 |
LogP (Chemaxon): | 3.78 |
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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