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Chemical ID: 5167517
Chemical ID:
5167517
Name [?]:
2-nitrotetralin
SMILES [?]:
c1cc2c(cc1[N+](=O)[O-])CCCC2
InChi [?]:
InChI=1/C10H11NO2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2
InChi Info:
AuxInfo=1/0/N:12,11,13,10,2,1,5,3,4,6,7,8,9/E:(12,13)/CRV:11.5/rA:13nCCCCCCN+OO-CCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;s10;s11;s3s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H11NO2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.61133 |
Area: | 335.383 |
Solvation: | -5.77325 |
Coulombic: | -13.4104 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 177.2 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.25 |
LogP (Chemaxon): | 3.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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