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Chemical ID: 7120250
Chemical ID:
7120250
Name [?]:
4-(4-methylpiperazin-1-yl)-3-nitro-benzaldehyde
SMILES [?]:
CN1CCN(CC1)c2ccc(cc2N(=O)=O)C=O
InChi [?]:
InChI=1/C12H15N3O3/c1-13-4-6-14(7-5-13)11-3-2-10(9-16)8-12(11)15(17)18/h2-3,8-9H,4-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,10,9,3,7,4,6,12,17,11,8,13,2,5,14,18,15,16/E:(4,5)(6,7)(17,18)/CRV:15.5/rA:18nCNCCNCCCCCCCCNOOCO/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s13;d14;d14;s11;d17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15N3O3 |
All Atoms: | 33 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.843858 |
Area: | 421.221 |
Solvation: | -9.68667 |
Coulombic: | -27.5075 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 249.266 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.46 |
LogP (Chemaxon): | 1.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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