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Chemical ID: 4692799
Chemical ID:
4692799
Name [?]:
4-[(3,4-dichlorophenyl)methoxy]-N-[(3-nitrophenyl)methyleneamino]benzamide
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C=NNC(=O)c2ccc(cc2)OCc3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C21H15Cl2N3O4/c22-19-9-4-15(11-20(19)23)13-30-18-7-5-16(6-8-18)21(27)25-24-12-14-2-1-3-17(10-14)26(28)29/h1-12H,13H2,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,24,16,20,17,19,25,4,28,10,22,3,23,15,5,18,26,27,13,30,29,11,12,7,14,8,9,21/E:(5,6)(7,8)(28,29)/CRV:26.5/rA:30nCCCCCCN+OO-CNNCOCCCCCCOCCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;w10;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;s22;s23;d24;s25;d26;d23s27;s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15Cl2N3O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.52151 |
Area: | 677.528 |
Solvation: | -10.4167 |
Coulombic: | -40.1413 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 444.267 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.63 |
LogP (Chemaxon): | 5.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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