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Chemical ID: 4229505
Chemical ID:
4229505
Name [?]:
None
SMILES [?]:
CCC(C(=O)Nc1cccc(c1)C(=O)C)Sc2nc3c(c4ccccc4n3CC)nn2
InChi [?]:
InChI=1/C23H23N5O2S/c1-4-19(22(30)24-16-10-8-9-15(13-16)14(3)29)31-23-25-21-20(26-27-23)17-11-6-7-12-18(17)28(21)5-2/h6-13,19H,4-5H2,1-3H3,(H,24,30)
InChi Info:
AuxInfo=1/1/N:1,29,15,2,28,23,24,9,10,8,22,25,12,13,11,7,21,26,3,20,19,4,17,6,18,30,31,27,14,5,16/rA:31cCCCCONCCCCCCCOCSCNCCCCCCCCNCCNN/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s11;d13;s13;s3;s16;s17;d18;s19;s20;s21;d22;s23;d24;d21s25;s19s26;s27;s28;d20;d17s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23N5O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4315 |
Area: | 663.333 |
Solvation: | -4.15179 |
Coulombic: | -47.2034 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 433.527 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.23 |
LogP (Chemaxon): | 4.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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