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Chemical ID: 4897052
Chemical ID:
4897052
Name [?]:
None
SMILES [?]:
Cc1cc2c(cc1C)oc3c(c2=O)C(N(C3=O)c4nnc(s4)CC(C)C)c5ccc(cc5)C(C)C
InChi [?]:
InChI=1/C28H29N3O3S/c1-14(2)11-22-29-30-28(35-22)31-24(19-9-7-18(8-10-19)15(3)4)23-25(32)20-12-16(5)17(6)13-21(20)34-26(23)27(31)33/h7-10,12-15,24H,11H2,1-6H3
InChi Info:
AuxInfo=1/0/N:25,26,34,35,1,8,29,31,28,32,23,3,6,24,33,2,7,30,27,4,5,21,11,14,12,10,16,18,20,19,15,13,17,9,22/E:(1,2)(3,4)(7,8)(9,10)/rA:35cCCCCCCCCOCCCOCNCOCNNCSCCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s4s11;d12;s11;s14;s10s15;d16;s15;d18;s19;d20;s18s21;s21;s23;s24;s24;s14;s27;d28;s29;d30;d27s31;s30;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H29N3O3S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.691 |
Area: | 721.321 |
Solvation: | -3.34203 |
Coulombic: | -41.0161 |
Bond Count [?]
All: | 39 |
Single: | 28 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 487.614 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 7.1 |
LogP (Chemaxon): | 6.03 |
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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