Chemical ID: 4194647

CCn1c2ccccc2c3c1nc(nn3)SCC(=O)OCC
Chemical ID:
4194647
Name [?]:
None
SMILES [?]:
CCn1c2ccccc2c3c1nc(nn3)SCC(=O)OCC
InChi [?]:
InChI=1/C15H16N4O2S/c1-3-19-11-8-6-5-7-10(11)13-14(19)16-15(18-17-13)22-9-12(20)21-4-2/h5-8H,3-4,9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,2,21,7,6,8,5,17,9,4,18,10,11,13,12,15,14,3,19,20,16/rA:22nCCNCCCCCCCCNCNNSCCOOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;d11;s12;d13;d10s14;s13;s16;s17;d18;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H16N4O2S
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:10.7944
Area:527.275
Solvation:-2.38742
Coulombic:-37.4393
Bond Count [?]
All:24
Single:17
Double:7
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:316.379
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:3.13
LogP (Chemaxon):2.73

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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