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Chemical ID: 5927093
Chemical ID:
5927093
Name [?]:
None
SMILES [?]:
CCOC(=O)C1CCN(CC1)C(=O)CCCSc2nc3c(c4ccccc4n3Cc5ccccc5)nn2
InChi [?]:
InChI=1/C28H31N5O3S/c1-2-36-27(35)21-14-16-32(17-15-21)24(34)13-8-18-37-28-29-26-25(30-31-28)22-11-6-7-12-23(22)33(26)19-20-9-4-3-5-10-20/h3-7,9-12,21H,2,8,13-19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,33,32,34,24,25,15,31,35,23,26,14,7,11,8,10,16,29,30,6,22,27,12,21,20,4,18,19,36,37,9,28,13,5,3,17/E:(4,5)(9,10)(14,15)(16,17)/rA:37nCCOCOCCCNCCCOCCCSCNCCCCCCCCNCCCCCCCNN/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;d21;d18s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H31N5O3S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.7317 |
Area: | 799.944 |
Solvation: | -4.26689 |
Coulombic: | -54.5627 |
Bond Count [?]
All: | 41 |
Single: | 30 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 517.644 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.98 |
LogP (Chemaxon): | 4.49 |
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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