Chemical ID: 4403822

c1cc(c(cc1C(=O)O)[N+](=O)[O-])N2CCN(CC2)CCO
Chemical ID:
4403822
Name [?]:
4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitro-benzoic acid
SMILES [?]:
c1cc(c(cc1C(=O)O)[N+](=O)[O-])N2CCN(CC2)CCO
InChi [?]:
InChI=1/C13H17N3O5/c17-8-7-14-3-5-15(6-4-14)11-2-1-10(13(18)19)9-12(11)16(20)21/h1-2,9,17H,3-8H2,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,15,17,14,18,19,20,5,6,3,4,7,16,13,10,21,8,9,11,12/E:(3,4)(5,6)(18,19)(20,21)/CRV:16.5/rA:21nCCCCCCCOON+OO-NCCNCCCCO/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:1.48723
Area:479.63
Solvation:-10.5035
Coulombic:-63.7649
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):-2.41

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