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Chemical ID: 6345653
Chemical ID:
6345653
Name [?]:
4-chloro-N-[4-(4-nitrophenyl)thiazol-2-yl]-butanamide
SMILES [?]:
c1cc(ccc1c2csc(n2)NC(=O)CCCCl)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H12ClN3O3S/c14-7-1-2-12(18)16-13-15-11(8-21-13)9-3-5-10(6-4-9)17(19)20/h3-6,8H,1-2,7H2,(H,15,16,18)
InChi Info:
AuxInfo=1/1/N:16,15,1,5,2,4,17,8,6,3,7,13,10,18,11,12,19,14,20,21,9/E:(3,4)(5,6)(19,20)/CRV:17.5/rA:21nCCCCCCCCSCNNCOCCCClN+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;s7d10;s10;s12;d13;s13;s15;s16;s17;s3;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12ClN3O3S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.83159 |
Area: | 536.085 |
Solvation: | -8.57054 |
Coulombic: | -37.2274 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 325.772 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.83 |
LogP (Chemaxon): | 3.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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