Chemical ID: 4402032

c1cc(c(cc1[N+](=O)[O-])C(=O)O)N2CCN(CC2)CCO
Chemical ID:
4402032
Name [?]:
2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitro-benzoic acid
SMILES [?]:
c1cc(c(cc1[N+](=O)[O-])C(=O)O)N2CCN(CC2)CCO
InChi [?]:
InChI=1/C13H17N3O5/c17-8-7-14-3-5-15(6-4-14)12-2-1-10(16(20)21)9-11(12)13(18)19/h1-2,9,17H,3-8H2,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,15,17,14,18,19,20,5,6,4,3,10,16,13,7,21,11,12,8,9/E:(3,4)(5,6)(18,19)(20,21)/CRV:16.5/rA:21nCCCCCCN+OO-COONCCNCCCCO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;s10;s3;s13;s14;s15;s16;s13s17;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H17N3O5
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:2.04824
Area:480.185
Solvation:-9.95639
Coulombic:-63.4822
Bond Count [?]
All:22
Single:17
Double:5
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:295.291
H-Bond Donors:2
H-Bond Acceptors:8
XLogP:0.55
LogP (Chemaxon):-2.09

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