Chemical ID: 4224377

c1ccc2cc(c(cc2c1)c3nc4c5c6c(sc5ncn4n3)CCCC6)O
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

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Descriptor Annotations

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