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Chemical ID: 4724875
Chemical ID:
4724875
Name [?]:
2-[(6-chloro-3-nitro-2-pyridyl)amino]propanoic acid
SMILES [?]:
CC(C(=O)O)Nc1c(ccc(n1)Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C8H8ClN3O4/c1-4(8(13)14)10-7-5(12(15)16)2-3-6(9)11-7/h2-4H,1H3,(H,10,11)(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,9,10,2,8,11,7,3,13,6,12,14,4,5,15,16/E:(13,14)(15,16)/CRV:12.5/rA:16cCCCOONCCCCCNClN+OO-/rB:s1;s2;d3;s3;s2;s6;s7;d8;s9;d10;d7s11;s11;s8;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H8ClN3O4 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.02203 |
Area: | 410.007 |
Solvation: | -7.22815 |
Coulombic: | -57.3438 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 245.62 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.18 |
LogP (Chemaxon): | 2.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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