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Chemical ID: 7117704
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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