Chemical ID: 4971854

c1c(cc(c(c1C(=O)O)N)[N+](=O)[O-])Cl
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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