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Chemical ID: 4875990
Chemical ID:
4875990
Name [?]:
3-(4-benzylpiperazin-1-yl)propanoic acid
SMILES [?]:
c1ccc(cc1)CN2CCN(CC2)CCC(=O)O
InChi [?]:
InChI=1/C14H20N2O2/c17-14(18)6-7-15-8-10-16(11-9-15)12-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,15,14,10,12,9,13,7,4,16,11,8,17,18/E:(2,3)(4,5)(8,9)(10,11)(17,18)/rA:18nCCCCCCCNCCNCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;s14;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20N2O2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.60834 |
Area: | 452.264 |
Solvation: | -2.69827 |
Coulombic: | -36.6534 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 248.321 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.96 |
LogP (Chemaxon): | -1.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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