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Chemical ID: 5297088
Chemical ID:
5297088
Name [?]:
None
SMILES [?]:
c1ccc(cc1)Cn2c3ccccc3c4c2nc(nn4)SCCN5CCCCC5
InChi [?]:
InChI=1/C23H25N5S/c1-3-9-18(10-4-1)17-28-20-12-6-5-11-19(20)21-22(28)24-23(26-25-21)29-16-15-27-13-7-2-8-14-27/h1,3-6,9-12H,2,7-8,13-17H2
InChi Info:
AuxInfo=1/0/N:1,27,2,6,12,11,26,28,3,5,13,10,25,29,23,22,7,4,14,9,15,16,18,17,20,19,24,8,21/E:(3,4)(7,8)(9,10)(13,14)/rA:29nCCCCCCCNCCCCCCCCNCNNSCCNCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;s8s15;d16;s17;d18;d15s19;s18;s21;s22;s23;s24;s25;s26;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25N5S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.8322 |
Area: | 630.773 |
Solvation: | -1.93712 |
Coulombic: | -26.9027 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 403.544 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.21 |
LogP (Chemaxon): | 5.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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