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Chemical ID: 7090456
Chemical ID:
7090456
Name [?]:
2-[4-(4-nitrobenzoyl)piperazin-1-yl]acetic acid
SMILES [?]:
c1cc(ccc1C(=O)N2CCN(CC2)CC(=O)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H15N3O5/c17-12(18)9-14-5-7-15(8-6-14)13(19)10-1-3-11(4-2-10)16(20)21/h1-4H,5-9H2,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,11,13,10,14,15,6,3,16,7,12,9,19,17,18,8,20,21/E:(1,2)(3,4)(5,6)(7,8)(17,18)(20,21)/CRV:16.5/rA:21nCCCCCCCONCCNCCCCOON+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s12;s9s13;s12;s15;d16;s16;s3;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15N3O5 |
All Atoms: | 36 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.78438 |
Area: | 479.895 |
Solvation: | -9.21299 |
Coulombic: | -58.9831 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 293.275 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 0.36 |
LogP (Chemaxon): | -2.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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