ChemDB: Chemical Search
Download
Chemical ID: 6644016
Chemical ID:
6644016
Name [?]:
[4-[(4-nitrobenzoyl)aminoiminomethyl]phenyl] benzoate
SMILES [?]:
c1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C21H15N3O5/c25-20(16-8-10-18(11-9-16)24(27)28)23-22-14-15-6-12-19(13-7-15)29-21(26)17-4-2-1-3-5-17/h1-14H,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,12,14,22,26,23,25,11,15,16,13,21,4,24,10,19,7,17,18,27,20,8,28,29,9/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(27,28)/CRV:24.5/rA:29nCCCCCCCOOCCCCCCCNNCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15N3O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.82279 |
Area: | 624.601 |
Solvation: | -9.79224 |
Coulombic: | -51.6318 |
Bond Count [?]
All: | 31 |
Single: | 18 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 389.361 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 5.26 |
LogP (Chemaxon): | 4.43 |
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 |
---|