Chemical ID: 4177905

c1c(cc(c(c1CN2CCN(CC2)C=O)O)Cl)Cl
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

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Descriptor Annotations

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