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Chemical ID: 4637067
Chemical ID:
4637067
Name [?]:
None
SMILES [?]:
CN1CCc2c(sc3c2c4nc(nn4cn3)c5ccc(cc5)OC)C1
InChi [?]:
InChI=1/C18H17N5OS/c1-22-8-7-13-14(9-22)25-18-15(13)17-20-16(21-23(17)10-19-18)11-3-5-12(24-2)6-4-11/h3-6,10H,7-9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,18,22,19,21,4,3,25,15,17,20,5,6,9,12,10,8,16,11,13,2,14,23,7/E:(3,4)(5,6)/rA:25cCNCCCCSCCCNCNNCNCCCCCCOCC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s11;d12;s10s13;s14;s8d15;s12;s17;d18;s19;d20;d17s21;s20;s23;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N5OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2051 |
Area: | 533.666 |
Solvation: | -3.1365 |
Coulombic: | -30.4421 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 351.427 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.63 |
LogP (Chemaxon): | 2.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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