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Chemical ID: 4402032
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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