Chemical ID: 7117704

c1cc(ccc1C(=O)N2CCN(CC2)C(=O)C(=O)O)N(=O)=O
Chemical ID:
7117704
Name [?]:
2-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-oxo-acetic acid
SMILES [?]:
c1cc(ccc1C(=O)N2CCN(CC2)C(=O)C(=O)O)N(=O)=O
InChi [?]:
InChI=1/C13H13N3O6/c17-11(9-1-3-10(4-2-9)16(21)22)14-5-7-15(8-6-14)12(18)13(19)20/h1-4H,5-8H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,10,14,11,13,6,3,7,15,17,9,12,20,8,16,18,19,21,22/E:(1,2)(3,4)(5,6)(7,8)(19,20)(21,22)/CRV:16.5/rA:22nCCCCCCCONCCNCCCOCOONOO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s12;s9s13;s12;d15;s15;d17;s17;s3;d20;d20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H13N3O6
All Atoms:35
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:3.0713
Area:489.501
Solvation:-9.16621
Coulombic:-75.3471
Bond Count [?]
All:23
Single:15
Double:8
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:307.259
H-Bond Donors:1
H-Bond Acceptors:9
XLogP:0.29
LogP (Chemaxon):0.01

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