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Chemical ID: 5237328
Chemical ID:
5237328
Name [?]:
None
SMILES [?]:
c1c(cc2c3c1CCCN3C(=O)CC2)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H12N2O3/c15-11-4-3-9-7-10(14(16)17)6-8-2-1-5-13(11)12(8)9/h6-7H,1-5H2
InChi Info:
AuxInfo=1/0/N:8,7,14,13,9,1,3,6,4,2,11,5,10,15,12,16,17/E:(16,17)/CRV:14.5/rA:17nCCCCCCCCCNCOCCN+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s5s9;s10;d11;s11;s4s13;s2;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N2O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.36623 |
Area: | 382.39 |
Solvation: | -7.19351 |
Coulombic: | -25.7703 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 232.235 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.07 |
LogP (Chemaxon): | 1.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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