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Chemical ID: 4466107
Chemical ID:
4466107
Name [?]:
N-[4-[4-amino-3-cyano-9-(2-thienyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-trien-2-yl]phenyl]acetamide
SMILES [?]:
CC(=O)Nc1ccc(cc1)C2c3c(n[nH]c3OC(=C2C#N)N)c4cccs4
InChi [?]:
InChI=1/C19H15N5O2S/c1-10(25)22-12-6-4-11(5-7-12)15-13(9-20)18(21)26-19-16(15)17(23-24-19)14-3-2-8-27-14/h2-8,15H,21H2,1H3,(H,22,25)(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,25,24,7,9,6,10,26,20,2,8,5,19,23,11,12,13,18,16,21,22,4,14,15,3,17,27/E:(4,5)(6,7)/rA:27cCCONCCCCCCCCCNNCOCCCNNCCCCS/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s14;d12s15;s16;s17;s11d18;s19;t20;s18;s13;d23;s24;d25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15N5O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.19582 |
Area: | 524.579 |
Solvation: | -3.91865 |
Coulombic: | -57.115 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 377.421 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 2.61 |
LogP (Chemaxon): | 2.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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