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Chemical ID: 7722234
Chemical ID:
7722234
Name [?]:
None
SMILES [?]:
CCN=C1N(C(=O)C(=Cc2ccccc2[N+](=O)[O-])S1)CC
InChi [?]:
InChI=1/C14H15N3O3S/c1-3-15-14-16(4-2)13(18)12(21-14)9-10-7-5-6-8-11(10)17(19)20/h5-9H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,2,20,12,13,11,14,9,10,15,8,6,4,3,5,16,7,17,18,19/E:(19,20)/CRV:17.5/rA:21nCCNCNCOCCCCCCCCN+OO-SCC/rB:s1;s2;w3;s4;s5;d6;s6;w8;s9;s10;d11;s12;d13;d10s14;s15;d16;s16;s4s8;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15N3O3S |
All Atoms: | 36 |
Heavy Atoms: | 21 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 5.32521 |
Area: | 493.783 |
Solvation: | -7.01937 |
Coulombic: | -37.0568 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 4 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 2.4 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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