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Chemical ID: 4970363
Chemical ID:
4970363
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)C(=NNc2c3c4c(sc3ncn2)CCCC4)C
InChi [?]:
InChI=1/C19H20N4S/c1-12-7-9-14(10-8-12)13(2)22-23-18-17-15-5-3-4-6-16(15)24-19(17)21-11-20-18/h7-11H,3-6H2,1-2H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,24,22,21,23,20,3,7,4,6,18,2,8,5,13,14,12,11,16,19,17,9,10,15/E:(7,8)(9,10)/rA:24nCCCCCCCCNNCCCCSCNCNCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;s11;s12;d13;s14;d12s15;s16;d17;d11s18;s14;s20;s21;s13s22;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N4S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6233 |
Area: | 514.316 |
Solvation: | -2.23461 |
Coulombic: | -21.9226 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 336.455 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.59 |
LogP (Chemaxon): | 4.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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