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Chemical ID: 7399402
Chemical ID:
7399402
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)N2C(=O)CC(C2=O)Sc3nc4ccccc4c5n3nc(n5)c6cccnc6
InChi [?]:
InChI=1/C25H18N6O3S/c1-34-17-10-8-16(9-11-17)30-21(32)13-20(24(30)33)35-25-27-19-7-3-2-6-18(19)23-28-22(29-31(23)25)15-5-4-12-26-14-15/h2-12,14,20H,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,22,21,32,31,23,20,5,7,4,8,33,12,35,30,6,3,24,19,13,10,28,25,14,17,34,18,29,27,9,26,11,15,2,16/E:(8,9)(10,11)/rA:35cCOCCCCCCNCOCCCOSCNCCCCCCCNNCNCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s9s13;d14;s13;s16;d17;s18;s19;d20;s21;d22;d19s23;s24;s17s25;s26;d27;d25s28;s28;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H18N6O3S |
All Atoms: | 53 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6323 |
Area: | 694.002 |
Solvation: | -5.71779 |
Coulombic: | -54.0218 |
Bond Count [?]
All: | 40 |
Single: | 26 |
Double: | 14 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 482.515 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.62 |
LogP (Chemaxon): | 3.92 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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