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Chemical ID: 4145566
Chemical ID:
4145566
Name [?]:
2-(1,3-dioxoisoindolin-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-propanamide
SMILES [?]:
Cc1nnc(s1)NC(=O)C(C)N2C(=O)c3ccccc3C2=O
InChi [?]:
InChI=1/C14H12N4O3S/c1-7(11(19)15-14-17-16-8(2)22-14)18-12(20)9-5-3-4-6-10(9)13(18)21/h3-7H,1-2H3,(H,15,17,19)
InChi Info:
AuxInfo=1/1/N:11,1,17,18,16,19,10,2,15,20,8,13,21,5,7,3,4,12,9,14,22,6/E:(3,4)(5,6)(9,10)(12,13)(20,21)/rA:22cCCNNCSNCOCCNCOCCCCCCCO/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s8;s10;s10;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12N4O3S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.02912 |
Area: | 497.311 |
Solvation: | -4.40366 |
Coulombic: | -49.7324 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 316.336 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.91 |
LogP (Chemaxon): | 0.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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