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Chemical ID: 7278161
Chemical ID:
7278161
Name [?]:
None
SMILES [?]:
Cc1cnc(s1)C2(Cc3ccccc3N4C2CCC4)C#N
InChi [?]:
InChI=1/C17H17N3S/c1-12-10-19-16(21-12)17(11-18)9-13-5-2-3-6-14(13)20-8-4-7-15(17)20/h2-3,5-6,10,15H,4,7-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,11,12,18,10,13,17,19,8,3,20,2,9,14,16,5,7,21,4,15,6/rA:21cCCCNCSCCCCCCCCNCCCCCN/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s14;s7s15;s16;s17;s15s18;s7;t20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17N3S |
All Atoms: | 38 |
Heavy Atoms: | 21 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 9.65951 |
Area: | 466.301 |
Solvation: | -1.99801 |
Coulombic: | -15.8984 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 295.403 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.1 |
LogP (Chemaxon): | 3.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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