Chemical ID: 4257675

CCC(C)N1CCN(CC1)C(=O)c2ccccc2C(=O)O
Chemical ID:
4257675
Name [?]:
2-(4-sec-butylpiperazin-1-yl)carbonylbenzoic acid
SMILES [?]:
CCC(C)N1CCN(CC1)C(=O)c2ccccc2C(=O)O
InChi [?]:
InChI=1/C16H22N2O3/c1-3-12(2)17-8-10-18(11-9-17)15(19)13-6-4-5-7-14(13)16(20)21/h4-7,12H,3,8-11H2,1-2H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,4,2,15,16,14,17,6,10,7,9,3,13,18,11,19,5,8,12,20,21/E:(8,9)(10,11)(20,21)/rA:21cCCCCNCCNCCCOCCCCCCCOO/rB:s1;s2;s3;s3;s5;s6;s7;s8;s5s9;s8;d11;s11;s13;d14;s15;d16;d13s17;s18;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H22N2O3
All Atoms:21
Heavy Atoms:21
Chiral Atoms:1
ZAP Information [?]
Total:8.64033
Area:477.432
Solvation:-3.29546
Coulombic:-49.3139
Bond Count [?]
All:22
Single:17
Double:5
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:290.358
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.07
LogP (Chemaxon):-1.99

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