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Chemical ID: 5230834
Chemical ID:
5230834
Name [?]:
4-hydroxy-7-nitro-quinoline-3-carboxylic acid
SMILES [?]:
c1cc2c(cc1[N+](=O)[O-])ncc(c2O)C(=O)O
InChi [?]:
InChI=1/C10H6N2O5/c13-9-6-2-1-5(12(16)17)3-8(6)11-4-7(9)10(14)15/h1-4H,(H,11,13)(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,5,11,6,3,12,4,13,15,10,7,14,16,17,8,9/E:(14,15)(16,17)/CRV:12.5/rA:17nCCCCCCN+OO-NCCCOCOO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;s11;s3d12;s13;s12;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H6N2O5 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.26112 |
Area: | 389.016 |
Solvation: | -8.46428 |
Coulombic: | -57.5974 |
Bond Count [?]
All: | 18 |
Single: | 11 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 234.165 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.3 |
LogP (Chemaxon): | 1.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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