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Chemical ID: 5871987
Chemical ID:
5871987
Name [?]:
1-isothiocyanato-4-(4-nitrophenoxy)-benzene
SMILES [?]:
c1cc(ccc1N=C=S)Oc2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H8N2O3S/c16-15(17)11-3-7-13(8-4-11)18-12-5-1-10(2-6-12)14-9-19/h1-8H
InChi Info:
AuxInfo=1/0/N:1,5,13,15,2,4,12,16,8,6,14,3,11,7,17,18,19,10,9/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:15.5/rA:19nCCCCCCNCSOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;d8;s3;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H8N2O3S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.25775 |
Area: | 473.426 |
Solvation: | -7.5779 |
Coulombic: | -22.3816 |
Bond Count [?]
All: | 20 |
Single: | 11 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 272.28 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.43 |
LogP (Chemaxon): | 4.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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