Chemical ID: 7339530

c1cc(c(cc1[N+](=O)[O-])C#N)NC2CCS(=O)(=O)C2
Chemical ID:
7339530
Name [?]:
2-(1,1-dioxothiolan-3-yl)amino-5-nitro-benzonitrile
SMILES [?]:
c1cc(c(cc1[N+](=O)[O-])C#N)NC2CCS(=O)(=O)C2
InChi [?]:
InChI=1/C11H11N3O4S/c12-6-8-5-10(14(15)16)1-2-11(8)13-9-3-4-19(17,18)7-9/h1-2,5,9,13H,3-4,7H2
InChi Info:
AuxInfo=1/0/N:1,2,14,15,5,10,19,4,13,6,3,11,12,7,8,9,17,18,16/E:(15,16)(17,18)/CRV:14.5,19.6/rA:19cCCCCCCN+OO-CNNCCCSOOC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;t10;s3;s12;s13;s14;s15;d16;d16;s13s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H11N3O4S
All Atoms:30
Heavy Atoms:19
Chiral Atoms:1
ZAP Information [?]
Total:1.97552
Area:465.291
Solvation:-9.65675
Coulombic:-25.0187
Bond Count [?]
All:20
Single:13
Double:6
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:281.289
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:1.52
LogP (Chemaxon):0.17

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue