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Chemical ID: 5567442
Chemical ID:
5567442
Name [?]:
None
SMILES [?]:
c1ccc(cc1)C(=O)N=c2n3c(ns2)-c4ccccc4C3
InChi [?]:
InChI=1/C16H11N3OS/c20-15(11-6-2-1-3-7-11)17-16-19-10-12-8-4-5-9-13(12)14(19)18-21-16/h1-9H,10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,18,17,3,5,19,16,21,4,20,15,12,7,10,9,13,11,8,14/E:(2,3)(6,7)/rA:21nCCCCCCCONCNCNSCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;w9;s10;s11;d12;s10s13;s12;s15;d16;s17;d18;d15s19;s11s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11N3OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1451 |
Area: | 469.636 |
Solvation: | -1.59579 |
Coulombic: | -30.9493 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 293.344 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.0 |
LogP (Chemaxon): | 3.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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