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Chemical ID: 4085726
Chemical ID:
4085726
Name [?]:
3-amino-5-[(4-nitrophenyl)methylene]-2-thioxo-thiazolidin-4-one
SMILES [?]:
c1cc(ccc1C=C2C(=O)N(C(=S)S2)N)[N+](=O)[O-]
InChi [?]:
InChI=1/C10H7N3O3S2/c11-12-9(14)8(18-10(12)17)5-6-1-3-7(4-2-6)13(15)16/h1-5H,11H2
InChi Info:
AuxInfo=1/0/N:1,5,2,4,7,6,3,8,9,12,15,11,16,10,17,18,13,14/E:(1,2)(3,4)(15,16)/CRV:13.5/rA:18nCCCCCCCCCONCSSNN+OO-/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s8s12;s11;s3;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H7N3O3S2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.86663 |
Area: | 442.16 |
Solvation: | -7.18738 |
Coulombic: | -37.3778 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 281.313 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 0.78 |
LogP (Chemaxon): | 2.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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