Chemical ID: 4911568

c1ccc2c(c1)nc3c(n2)Sc4c(cccn4)O3
Chemical ID:
4911568
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)nc3c(n2)Sc4c(cccn4)O3
InChi [?]:
InChI=1/C13H7N3OS/c1-2-5-9-8(4-1)15-11-13(16-9)18-12-10(17-11)6-3-7-14-12/h1-7H
InChi Info:
AuxInfo=1/0/N:1,2,15,6,3,14,16,5,4,13,8,12,9,17,7,10,18,11/rA:18nCCCCCCNCCNSCCCCCNO/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s9;s11;s12;d13;s14;d15;d12s16;s8s13;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H7N3OS
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:8.18899
Area:400.122
Solvation:-1.81405
Coulombic:-27.921
Bond Count [?]
All:21
Single:13
Double:8
Rotors:0
Chiral:0
Rigid Segments:1
Chemical Properties
Molecular Weight:253.28
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:2.76
LogP (Chemaxon):3.9

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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