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Chemical ID: 5927174
Chemical ID:
5927174
Name [?]:
None
SMILES [?]:
CCOC(=O)C1CCN(CC1)C(=O)CCCSc2nc3c(c4ccccc4n3Cc5ccccc5C)nn2
InChi [?]:
InChI=1/C29H33N5O3S/c1-3-37-28(36)21-14-16-33(17-15-21)25(35)13-8-18-38-29-30-27-26(31-32-29)23-11-6-7-12-24(23)34(27)19-22-10-5-4-9-20(22)2/h4-7,9-12,21H,3,8,13-19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,36,2,33,32,24,25,15,34,31,23,26,14,7,11,8,10,16,29,35,6,30,22,27,12,21,20,4,18,19,37,38,9,28,13,5,3,17/E:(14,15)(16,17)/rA:38nCCOCOCCCNCCCOCCCSCNCCCCCCCCNCCCCCCCCNN/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;s12;s14;s15;s16;s17;s18;d19;s20;s21;s22;d23;s24;d25;d22s26;s20s27;s28;s29;s30;d31;s32;d33;d30s34;s35;d21;d18s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H33N5O3S |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.7877 |
Area: | 800.572 |
Solvation: | -4.22663 |
Coulombic: | -54.3674 |
Bond Count [?]
All: | 42 |
Single: | 31 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 531.67 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.42 |
LogP (Chemaxon): | 4.96 |
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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