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Chemical ID: 4743995
Chemical ID:
4743995
Name [?]:
1-(5-methyl-2,4-dinitro-phenyl)pyrrolidine
SMILES [?]:
Cc1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])N2CCCC2
InChi [?]:
InChI=1/C11H13N3O4/c1-8-6-10(12-4-2-3-5-12)11(14(17)18)7-9(8)13(15)16/h6-7H,2-5H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,17,15,18,3,6,2,7,4,5,14,8,11,9,10,12,13/E:(2,3)(4,5)(15,16)(17,18)/CRV:13.5,14.5/rA:18nCCCCCCCN+OO-N+OO-NCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s4;s14;s15;s16;s14s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13N3O4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -3.49713 |
Area: | 412.919 |
Solvation: | -13.8201 |
Coulombic: | -24.09 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 251.239 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.5 |
LogP (Chemaxon): | 3.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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