Chemical ID: 5871987

c1cc(ccc1N=C=S)Oc2ccc(cc2)[N+](=O)[O-]
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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Descriptor Annotations

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