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Chemical ID: 4900797
Chemical ID:
4900797
Name [?]:
None
SMILES [?]:
Cc1ccc2c(c1)c(=O)c3c(o2)C(=O)N(C3c4ccc(cc4)C(C)(C)C)c5nnc(s5)CC(C)C
InChi [?]:
InChI=1/C28H29N3O3S/c1-15(2)13-21-29-30-27(35-21)31-23(17-8-10-18(11-9-17)28(4,5)6)22-24(32)19-14-16(3)7-12-20(19)34-25(22)26(31)33/h7-12,14-15,23H,13H2,1-6H3
InChi Info:
AuxInfo=1/0/N:34,35,1,24,25,26,3,18,22,19,21,4,32,7,33,2,17,20,6,5,30,10,16,8,11,13,27,23,29,28,15,9,14,12,31/E:(1,2)(4,5,6)(8,9)(10,11)/rA:35cCCCCCCCCOCCOCONCCCCCCCCCCCCNNCSCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;d13;s13;s10s15;s16;s17;d18;s19;d20;d17s21;s20;s23;s23;s23;s15;d27;s28;d29;s27s30;s30;s32;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H29N3O3S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.5725 |
Area: | 716.737 |
Solvation: | -3.3459 |
Coulombic: | -41.4259 |
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: | 7.08 |
LogP (Chemaxon): | 5.99 |
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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