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Chemical ID: 6626131
Chemical ID:
6626131
Name [?]:
[4-[(3-nitrobenzoyl)aminoiminomethyl]phenyl] 2,4-dichlorobenzoate
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C21H13Cl2N3O5/c22-15-6-9-18(19(23)11-15)21(28)31-17-7-4-13(5-8-17)12-24-25-20(27)14-2-1-3-16(10-14)26(29)30/h1-12H,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,16,20,26,17,19,25,4,28,14,15,3,27,5,18,24,29,10,22,31,30,13,12,7,11,23,8,9,21/E:(4,5)(7,8)(29,30)/CRV:26.5/rA:31nCCCCCCN+OO-CONNCCCCCCCOCOCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H13Cl2N3O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.2105 |
Area: | 681.336 |
Solvation: | -9.82289 |
Coulombic: | -50.6445 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 458.251 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 6.51 |
LogP (Chemaxon): | 5.46 |
Name Annotations
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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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