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Chemical ID: 5928334
Chemical ID:
5928334
Name [?]:
None
SMILES [?]:
CCC(C)NC(=O)CCCCSc1nc2c(c3ccccc3n2Cc4ccccc4C)nn1
InChi [?]:
InChI=1/C26H31N5OS/c1-4-19(3)27-23(32)15-9-10-16-33-26-28-25-24(29-30-26)21-13-7-8-14-22(21)31(25)17-20-12-6-5-11-18(20)2/h5-8,11-14,19H,4,9-10,15-17H2,1-3H3,(H,27,32)
InChi Info:
AuxInfo=1/1/N:1,31,4,2,28,27,19,20,9,10,29,26,18,21,8,11,24,30,3,25,17,22,6,16,15,13,5,14,32,33,23,7,12/rA:33cCCCCNCOCCCCSCNCCCCCCCCNCCCCCCCCNN/rB:s1;s2;s3;s3;s5;d6;s6;s8;s9;s10;s11;s12;s13;d14;s15;s16;s17;d18;s19;d20;d17s21;s15s22;s23;s24;s25;d26;s27;d28;d25s29;s30;d16;d13s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31N5OS |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.2083 |
Area: | 722.0 |
Solvation: | -2.84173 |
Coulombic: | -42.1423 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 461.623 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.21 |
LogP (Chemaxon): | 5.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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