Chemical ID: 4913030

c1ccc2c(c1)N3C(=O)CCCC3(S2)C#N
Chemical ID:
4913030
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)N3C(=O)CCCC3(S2)C#N
InChi [?]:
InChI=1/C12H10N2OS/c13-8-12-7-3-6-11(15)14(12)9-4-1-2-5-10(9)16-12/h1-2,4-5H,3,6-7H2
InChi Info:
AuxInfo=1/0/N:1,2,11,6,3,10,12,15,5,4,8,13,16,7,9,14/rA:16cCCCCCCNCOCCCCSCN/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;s7s12;s4s13;s13;t15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H10N2OS
All Atoms:16
Heavy Atoms:16
Chiral Atoms:1
ZAP Information [?]
Total:7.47169
Area:379.16
Solvation:-2.00731
Coulombic:-20.7676
Bond Count [?]
All:18
Single:13
Double:4
Rotors:0
Chiral:0
Rigid Segments:1
Chemical Properties
Molecular Weight:230.287
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:1.15
LogP (Chemaxon):2.68

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