Chemical ID: 7200582

CCNc1nc2c(s1)c(c(c([nH+]2)N)C#N)c3ccccc3
Chemical ID:
7200582
Name [?]:
3-amino-8-ethylamino-5-phenyl-7-thia-9-aza-2-azoniabicyclo[4.3.0]nona-1,3,5,8-tetraene-4-carbonitrile
SMILES [?]:
CCNc1nc2c(s1)c(c(c([nH+]2)N)C#N)c3ccccc3
InChi [?]:
InChI=1/C15H13N5S/c1-2-18-15-20-14-12(21-15)11(9-6-4-3-5-7-9)10(8-16)13(17)19-14/h3-7H,2H2,1H3,(H3,17,18,19,20)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,19,18,20,17,21,14,16,10,9,7,11,6,4,15,13,3,12,5,8/E:(4,5)(6,7)/rA:21nCCNCNCCSCCCN+NCNCCCCCC/rB:s1;s2;s3;d4;s5;s6;s4s7;d7;s9;d10;d6s11;s11;s10;t14;s9;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H14N5S+
All Atoms:35
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:-21.7817
Area:489.456
Solvation:-34.0181
Coulombic:-28.3357
Bond Count [?]
All:23
Single:15
Double:7
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:296.371
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:3.48
LogP (Chemaxon):3.57

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Descriptor Annotations

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