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Chemical ID: 4119479
Chemical ID:
4119479
Name [?]:
1-[(3,4-dimethoxyphenyl)methyl]piperazine
SMILES [?]:
COc1ccc(cc1OC)CN2CCNCC2
InChi [?]:
InChI=1/C13H20N2O2/c1-16-12-4-3-11(9-13(12)17-2)10-15-7-5-14-6-8-15/h3-4,9,14H,5-8,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,5,4,14,16,13,17,7,11,6,3,8,15,12,2,9/E:(5,6)(7,8)/rA:17nCOCCCCCCOCCNCCNCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;s15;s12s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20N2O2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.59794 |
Area: | 421.027 |
Solvation: | -4.92774 |
Coulombic: | -27.491 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 236.31 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.74 |
LogP (Chemaxon): | 0.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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