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Chemical ID: 4521476
Chemical ID:
4521476
Name [?]:
2-chloro-4-nitro-benzoic acid
SMILES [?]:
c1cc(c(cc1[N+](=O)[O-])Cl)C(=O)O
InChi [?]:
InChI=1/C7H4ClNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,2,5,6,3,4,11,10,7,12,13,8,9/E:(10,11)(12,13)/CRV:9.5/rA:13nCCCCCCN+OO-ClCOO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;s3;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H4ClNO4 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.10149 |
Area: | 346.373 |
Solvation: | -7.55785 |
Coulombic: | -37.1882 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 201.564 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.03 |
LogP (Chemaxon): | 2.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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