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Chemical ID: 6822258
Chemical ID:
6822258
Name [?]:
None
SMILES [?]:
CCCCOc1ccc(cc1OCC)C2c3c(=O)c4ccccc4oc3C(=O)N2c5nnc(s5)C(C)C
InChi [?]:
InChI=1/C28H29N3O5S/c1-5-7-14-35-20-13-12-17(15-21(20)34-6-2)23-22-24(32)18-10-8-9-11-19(18)36-25(22)27(33)31(23)28-30-29-26(37-28)16(3)4/h8-13,15-16,23H,5-7,14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,14,36,37,2,13,3,21,22,20,23,8,7,4,10,35,9,19,24,6,11,16,15,17,26,33,27,30,32,31,29,18,28,12,5,25,34/E:(3,4)/rA:37cCCCCOCCCCCCOCCCCCOCCCCCCOCCONCNNCSCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s13;s9;s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s24;d16s25;s26;d27;s15s27;s29;d30;s31;d32;s30s33;s33;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H29N3O5S |
All Atoms: | 66 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.6824 |
Area: | 770.864 |
Solvation: | -6.58922 |
Coulombic: | -54.3317 |
Bond Count [?]
All: | 41 |
Single: | 30 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 519.613 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.38 |
LogP (Chemaxon): | 4.78 |
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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