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Chemical ID: 7479247
Chemical ID:
7479247
Name [?]:
4-benzyloxy-N-[(4-chloro-3-nitro-phenyl)methyleneamino]benzamide
SMILES [?]:
c1ccc(cc1)COc2ccc(cc2)C(=O)NN=Cc3ccc(c(c3)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C21H16ClN3O4/c22-19-11-6-16(12-20(19)25(27)28)13-23-24-21(26)17-7-9-18(10-8-17)29-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,21,11,13,10,14,22,25,19,7,4,20,12,9,23,24,15,29,18,17,26,16,27,28,8/E:(2,3)(4,5)(7,8)(9,10)(27,28)/CRV:25.5/rA:29nCCCCCCCOCCCCCCCONNCCCCCCCN+OO-Cl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16ClN3O4 |
All Atoms: | 45 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.60522 |
Area: | 654.968 |
Solvation: | -10.769 |
Coulombic: | -39.0203 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 409.822 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.01 |
LogP (Chemaxon): | 5.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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