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Chemical ID: 4728123
Chemical ID:
4728123
Name [?]:
methyl 4-chloro-3-nitro-benzoate
SMILES [?]:
COC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C8H6ClNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,7,10,5,8,9,3,14,11,4,12,13,2/E:(12,13)/CRV:10.5/rA:14nCOCOCCCCCCN+OO-Cl/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;d11;s11;s8;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H6ClNO4 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.68636 |
Area: | 371.753 |
Solvation: | -7.60747 |
Coulombic: | -29.5825 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 215.59 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.35 |
LogP (Chemaxon): | 2.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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