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Chemical ID: 4971854
Chemical ID:
4971854
Name [?]:
2-amino-5-chloro-3-nitro-benzoic acid
SMILES [?]:
c1c(cc(c(c1C(=O)O)N)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C7H5ClN2O4/c8-3-1-4(7(11)12)6(9)5(2-3)10(13)14/h1-2H,9H2,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,3,2,6,4,5,7,14,10,11,8,9,12,13/E:(11,12)(13,14)/CRV:10.5/rA:14nCCCCCCCOONN+OO-Cl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s5;s4;d11;s11;s2;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H5ClN2O4 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.49793 |
Area: | 362.131 |
Solvation: | -7.55534 |
Coulombic: | -53.8637 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 216.578 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 2.28 |
LogP (Chemaxon): | 2.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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