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Chemical ID: 5791976
Chemical ID:
5791976
Name [?]:
[4-[(4-hydroxybenzoyl)aminoiminomethyl]-2-nitro-phenyl] 2,4-dichlorobenzoate
SMILES [?]:
c1cc(ccc1C(=O)NN=Cc2ccc(c(c2)[N+](=O)[O-])OC(=O)c3ccc(cc3Cl)Cl)O
InChi [?]:
InChI=1/C21H13Cl2N3O6/c22-14-4-7-16(17(23)10-14)21(29)32-19-8-1-12(9-18(19)26(30)31)11-24-25-20(28)13-2-5-15(27)6-3-13/h1-11,27H,(H,25,28)
InChi Info:
AuxInfo=1/1/N:13,1,5,26,2,4,25,14,17,28,11,12,6,27,3,24,29,16,15,7,22,31,30,10,9,18,32,8,23,19,20,21/E:(2,3)(5,6)(30,31)/CRV:26.5/rA:32nCCCCCCCONNCCCCCCCN+OO-OCOCCCCCCClClO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;w10;s11;s12;d13;s14;d15;d12s16;s16;d18;s18;s15;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H13Cl2N3O6 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.37888 |
Area: | 677.348 |
Solvation: | -10.5548 |
Coulombic: | -66.266 |
Bond Count [?]
All: | 34 |
Single: | 21 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 474.25 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 6.1 |
LogP (Chemaxon): | 5.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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