Chemical ID: 5459503

c1ccc(cc1)c2cc3c(ncnc3s2)Oc4ccccc4
Chemical ID:
5459503
Name [?]:
2-phenoxy-8-phenyl-7-thia-3,5-diazabicyclo[4.3.0]nona-2,4,8,10-tetraene
SMILES [?]:
c1ccc(cc1)c2cc3c(ncnc3s2)Oc4ccccc4
InChi [?]:
InChI=1/C18H12N2OS/c1-3-7-13(8-4-1)16-11-15-17(19-12-20-18(15)22-16)21-14-9-5-2-6-10-14/h1-12H
InChi Info:
AuxInfo=1/0/N:1,20,2,6,19,21,3,5,18,22,8,12,4,17,9,7,10,14,11,13,16,15/E:(3,4)(5,6)(7,8)(9,10)/rA:22nCCCCCCCCCCNCNCSOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;d10;s11;d12;d9s13;s7s14;s10;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H12N2OS
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:10.5514
Area:494.747
Solvation:-1.81726
Coulombic:-23.1834
Bond Count [?]
All:25
Single:15
Double:10
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:304.367
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:4.33
LogP (Chemaxon):4.95

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Descriptor Annotations

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