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Chemical ID: 4599514
Chemical ID:
4599514
Name [?]:
None
SMILES [?]:
CN1CCc2c(sc3c2c(=O)n(c(n3)NN)c4ccccc4)C1
InChi [?]:
InChI=1/C16H17N5OS/c1-20-8-7-11-12(9-20)23-14-13(11)15(22)21(16(18-14)19-17)10-5-3-2-4-6-10/h2-6H,7-9,17H2,1H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,20,19,21,18,22,4,3,23,17,5,6,9,8,10,13,16,14,15,2,12,11,7/E:(3,4)(5,6)/rA:23cCNCCCCSCCCONCNNNCCCCCCC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s10;s12;s8d13;s13;s15;s12;s17;d18;s19;d20;d17s21;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17N5OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.79342 |
Area: | 496.795 |
Solvation: | -2.62646 |
Coulombic: | -46.6856 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 327.405 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 0.14 |
LogP (Chemaxon): | 2.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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