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Chemical ID: 7974462
Chemical ID:
7974462
Name [?]:
5-benzooxazol-2-ylsulfanyl-3-methyl-1-phenyl-pyrazol-4-amine
SMILES [?]:
Cc1c(c(n(n1)c2ccccc2)Sc3nc4ccccc4o3)N
InChi [?]:
InChI=1/C17H14N4OS/c1-11-15(18)16(21(20-11)12-7-3-2-4-8-12)23-17-19-13-9-5-6-10-14(13)22-17/h2-10H,18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,10,9,11,18,19,8,12,17,20,2,7,16,21,3,4,14,23,15,6,5,22,13/E:(3,4)(7,8)/rA:23nCCCCNNCCCCCCSCNCCCCCCON/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;d7s11;s4;s13;d14;s15;s16;d17;s18;d19;d16s20;s14s21;s3;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0079,-.8155,-1.1388;.0274,-2.1159,-.7261;.0336,-2.1103,.6386;.0231,-.7749,1.0611;.0527,-3.2389,1.4689;-.618,-4.3938,1.0886;-.5973,-5.5045,1.9092;.0903,-5.4674,3.1083;.7592,-4.3188,3.4898;.747,-3.2066,2.6709;.0421,-3.5398,-1.7639;-1.6905,-3.8102,-1.9368;-2.6237,-3.0706,-1.3919;-3.8387,-3.5743,-1.7406;-5.1537,-3.2022,-1.4562;-6.1985,-3.9364,-1.9732;-5.951,-5.0413,-2.7732;-4.6554,-5.4202,-3.0622;-3.593,-4.6932,-2.5507;-2.2483,-4.8033,-2.6526;-.0047,-.3679,-2.478;
Chemical Details
Atom Count
Formula: | C17H14N4OS |
All Atoms: | 37 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3493 |
Area: | 502.719 |
Solvation: | -2.21866 |
Coulombic: | -39.5223 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 322.385 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 3.21 |
LogP (Chemaxon): | 4.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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