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Chemical ID: 6343225
Chemical ID:
6343225
Name [?]:
3-methyl-N-[4-(4-nitrophenyl)thiazol-2-yl]-butanamide
SMILES [?]:
CC(C)CC(=O)Nc1nc(cs1)c2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H15N3O3S/c1-9(2)7-13(18)16-14-15-12(8-21-14)10-3-5-11(6-4-10)17(19)20/h3-6,8-9H,7H2,1-2H3,(H,15,16,18)
InChi Info:
AuxInfo=1/1/N:1,3,14,18,15,17,4,11,2,13,16,10,5,8,9,7,19,6,20,21,12/E:(1,2)(3,4)(5,6)(19,20)/CRV:17.5/rA:21nCCCCCONCNCCSCCCCCCN+OO-/rB:s1;s2;s2;s4;d5;s5;s7;d8;s9;d10;s8s11;s10;s13;d14;s15;d16;d13s17;s16;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15N3O3S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.86108 |
Area: | 510.836 |
Solvation: | -7.90983 |
Coulombic: | -37.8774 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 305.353 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.21 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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