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Chemical ID: 5098989
Chemical ID:
5098989
Name [?]:
2-chloro-N-(4-nitrophenyl)-N-(2-thienylmethyl)acetamide
SMILES [?]:
c1cc(sc1)CN(c2ccc(cc2)[N+](=O)[O-])C(=O)CCl
InChi [?]:
InChI=1/C13H11ClN2O3S/c14-8-13(17)15(9-12-2-1-7-20-12)10-3-5-11(6-4-10)16(18)19/h1-7H,8-9H2
InChi Info:
AuxInfo=1/0/N:1,2,9,13,10,12,5,19,6,8,11,3,17,20,7,14,18,15,16,4/E:(3,4)(5,6)(18,19)/CRV:16.5/rA:20nCCCSCCNCCCCCCN+OO-COCCl/rB:s1;d2;s3;d1s4;s3;s6;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;s7;d17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11ClN2O3S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.02657 |
Area: | 490.51 |
Solvation: | -8.23618 |
Coulombic: | -27.7233 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 310.757 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.2 |
LogP (Chemaxon): | 2.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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