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Chemical ID: 4860857
Chemical ID:
4860857
Name [?]:
None
SMILES [?]:
CC(=NNc1c2c3c(sc2ncn1)CCCC3)c4ccc5ccccc5c4
InChi [?]:
InChI=1/C22H20N4S/c1-14(16-11-10-15-6-2-3-7-17(15)12-16)25-26-21-20-18-8-4-5-9-19(18)27-22(20)24-13-23-21/h2-3,6-7,10-13H,4-5,8-9H2,1H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,23,24,16,15,22,25,17,14,20,19,27,12,2,21,18,26,7,8,6,5,10,13,11,3,4,9/rA:27nCCNNCCCCSCNCNCCCCCCCCCCCCCC/rB:s1;w2;s3;s4;s5;s6;d7;s8;d6s9;s10;d11;d5s12;s8;s14;s15;s7s16;s2;s18;d19;s20;s21;d22;s23;d24;d21s25;d18s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20N4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5812 |
Area: | 573.345 |
Solvation: | -2.75241 |
Coulombic: | -22.4444 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 372.487 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.42 |
LogP (Chemaxon): | 5.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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