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Chemical ID: 5778792
Chemical ID:
5778792
Name [?]:
4-chloro-2-ethoxy-1-nitro-benzene
SMILES [?]:
CCOc1cc(ccc1[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C8H8ClNO3/c1-2-13-8-5-6(9)3-4-7(8)10(11)12/h3-5H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,8,5,6,9,4,13,10,11,12,3/E:(11,12)/CRV:10.5/rA:13nCCOCCCCCCN+OO-Cl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s10;s6;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H8ClNO3 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.091935 |
Area: | 361.289 |
Solvation: | -9.12415 |
Coulombic: | -17.3072 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 201.607 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.75 |
LogP (Chemaxon): | 2.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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