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Chemical ID: 3967986
Chemical ID:
3967986
Name [?]:
2-(4-nitrophenyl)acetic acid
SMILES [?]:
c1cc(ccc1CC(=O)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,7,6,3,8,11,9,10,12,13/E:(1,2)(3,4)(10,11)(12,13)/CRV:9.5/rA:13nCCCCCCCCOON+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s3;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H7NO4 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.16801 |
Area: | 345.514 |
Solvation: | -7.46984 |
Coulombic: | -37.824 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 181.146 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.22 |
LogP (Chemaxon): | 1.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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