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Chemical ID: 7118575
Chemical ID:
7118575
Name [?]:
2-(2-nitrophenyl)acetate
SMILES [?]:
c1ccc(c(c1)CC(=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C8H7NO4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,7,5,4,8,11,9,10,12,13/E:(10,11)(12,13)/CRV:9.5/rA:13nCCCCCCCCOO-N+OO-/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s4;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H6NO4- |
All Atoms: | 19 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -37.2395 |
Area: | 325.975 |
Solvation: | -45.3888 |
Coulombic: | -15.2324 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 180.138 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 0.74 |
LogP (Chemaxon): | 1.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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