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Chemical ID: 4224377
Chemical ID:
4224377
Name [?]:
None
SMILES [?]:
c1ccc2cc(c(cc2c1)c3nc4c5c6c(sc5ncn4n3)CCCC6)O
InChi [?]:
InChI=1/C21H16N4OS/c26-16-10-13-6-2-1-5-12(13)9-15(16)19-23-20-18-14-7-3-4-8-17(14)27-21(18)22-11-25(20)24-19/h1-2,5-6,9-11,26H,3-4,7-8H2
InChi Info:
AuxInfo=1/0/N:1,2,25,24,10,3,26,23,8,5,20,9,4,15,7,6,16,14,11,13,18,19,12,22,21,27,17/rA:27nCCCCCCCCCCCNCCCCSCNCNNCCCCO/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;d1s9;s7;s11;d12;s13;s14;d15;s16;d14s17;s18;d19;s13s20;d11s21;s16;s23;s24;s15s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16N4OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2411 |
Area: | 543.989 |
Solvation: | -2.35861 |
Coulombic: | -35.757 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 372.444 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 3.81 |
LogP (Chemaxon): | 5.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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