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Chemical ID: 5622885
Chemical ID:
5622885
Name [?]:
None
SMILES [?]:
C=CCn1c(=O)c2ccccc2n3c1nnc3SCC(=O)NC4CC4
InChi [?]:
InChI=1/C17H17N5O2S/c1-2-9-21-15(24)12-5-3-4-6-13(12)22-16(21)19-20-17(22)25-10-14(23)18-11-7-8-11/h2-6,11H,1,7-10H2,(H,18,23)
InChi Info:
AuxInfo=1/1/N:1,2,9,10,8,11,24,25,3,19,23,7,12,20,5,14,17,22,15,16,4,13,21,6,18/E:(7,8)/rA:25nCCCNCOCCCCCCNCNNCSCCONCCC/rB:d1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s12;s4s13;d14;s15;s13d16;s17;s18;s19;d20;s20;s22;s23;s23s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17N5O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1151 |
Area: | 558.859 |
Solvation: | -2.85642 |
Coulombic: | -52.3327 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 355.415 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.32 |
LogP (Chemaxon): | 1.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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