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Chemical ID: 7663626
Chemical ID:
7663626
Name [?]:
None
SMILES [?]:
C=CCOc1ccc(cc1)C2CC(=O)N(C3=C2C(=O)CCC3)c4c(c5c(s4)CCCCCC5)C#N
InChi [?]:
InChI=1/C29H30N2O3S/c1-2-16-34-20-14-12-19(13-15-20)22-17-27(33)31(24-9-7-10-25(32)28(22)24)29-23(18-30)21-8-5-3-4-6-11-26(21)35-29/h2,12-15,22H,1,3-11,16-17H2
InChi Info:
AuxInfo=1/0/N:1,2,31,30,32,29,21,33,22,20,28,7,9,6,10,3,12,34,8,5,25,11,24,16,18,26,13,17,23,35,15,19,14,4,27/E:(12,13)(14,15)/rA:35cCCCOCCCCCCCCCONCCCOCCCCCCCSCCCCCCCN/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;s11d16;s17;d18;s18;s20;s16s21;s15;d23;s24;d25;s23s26;s26;s28;s29;s30;s31;s25s32;s24;t34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30N2O3S |
All Atoms: | 65 |
Heavy Atoms: | 35 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 12.641 |
Area: | 695.837 |
Solvation: | -4.75495 |
Coulombic: | -35.2231 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 9 |
Rotors: | 5 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.71 |
LogP (Chemaxon): | None |
Name Annotations
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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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