Chemical ID: 4875990

c1ccc(cc1)CN2CCN(CC2)CCC(=O)O
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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Descriptor Annotations

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