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Chemical ID: 5254636
Chemical ID:
5254636
Name [?]:
3-(4-nitrophenoxy)propanoic acid
SMILES [?]:
c1cc(ccc1[N+](=O)[O-])OCCC(=O)O
InChi [?]:
InChI=1/C9H9NO5/c11-9(12)5-6-15-8-3-1-7(2-4-8)10(13)14/h1-4H,5-6H2,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,12,11,6,3,13,7,14,15,8,9,10/E:(1,2)(3,4)(11,12)(13,14)/CRV:10.5/rA:15nCCCCCCN+OO-OCCCOO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s3;s10;s11;s12;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9NO5 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.55922 |
Area: | 392.767 |
Solvation: | -8.25996 |
Coulombic: | -44.04 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 211.171 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.25 |
LogP (Chemaxon): | 1.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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