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Chemical ID: 4116938
Chemical ID:
4116938
Name [?]:
2,6-difluoro-3-nitro-benzonitrile
SMILES [?]:
c1cc(c(c(c1[N+](=O)[O-])F)C#N)F
InChi [?]:
InChI=1/C7H2F2N2O2/c8-5-1-2-6(11(12)13)7(9)4(5)3-10/h1-2H
InChi Info:
AuxInfo=1/0/N:2,1,11,4,3,6,5,13,10,12,7,8,9/E:(12,13)/CRV:11.5/rA:13nCCCCCCN+OO-FCNF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s5;s4;t11;s3;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H2F2N2O2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -2.8266 |
Area: | 320.503 |
Solvation: | -10.8392 |
Coulombic: | -15.2879 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 184.1 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.84 |
LogP (Chemaxon): | 2.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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