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Chemical ID: 4177905
Chemical ID:
4177905
Name [?]:
4-[(3,5-dichloro-2-hydroxy-phenyl)methyl]piperazine-1-carbaldehyde
SMILES [?]:
c1c(cc(c(c1CN2CCN(CC2)C=O)O)Cl)Cl
InChi [?]:
InChI=1/C12H14Cl2N2O2/c13-10-5-9(12(18)11(14)6-10)7-15-1-3-16(8-17)4-2-15/h5-6,8,18H,1-4,7H2
InChi Info:
AuxInfo=1/0/N:9,13,10,12,1,3,7,14,6,2,4,5,18,17,8,11,15,16/E:(1,2)(3,4)/rA:18nCCCCCCCNCCNCCCOOClCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s8s12;s11;d14;s5;s4;s2;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14Cl2N2O2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.06091 |
Area: | 465.908 |
Solvation: | -3.58678 |
Coulombic: | -36.1383 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 289.157 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.81 |
LogP (Chemaxon): | 1.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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