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Chemical ID: 4750930
Chemical ID:
4750930
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-8-phenyl-7-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,8-tetraen-5-amine
SMILES [?]:
c1ccc(cc1)c2cc3c(s2)c(ncn3)NCc4ccc5c(c4)OCO5
InChi [?]:
InChI=1/C20H15N3O2S/c1-2-4-14(5-3-1)18-9-15-19(26-18)20(23-11-22-15)21-10-13-6-7-16-17(8-13)25-12-24-16/h1-9,11H,10,12H2,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,19,20,23,8,17,14,25,18,4,9,21,22,7,10,12,16,15,13,26,24,11/E:(2,3)(4,5)/rA:26nCCCCCCCCCCSCNCNNCCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;s7s10;d10;s12;d13;d9s14;s12;s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15N3O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0119 |
Area: | 572.397 |
Solvation: | -3.29797 |
Coulombic: | -41.6189 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 361.418 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.96 |
LogP (Chemaxon): | 4.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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