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Chemical ID: 3898018
Chemical ID:
3898018
Name [?]:
2-[(3-cyclopropyl-7,8-dimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl)sulfanyl]-N,N-diisopropyl-acetamide
SMILES [?]:
Cc1c(sc2c1c(nc(n2)C3CC3)SCC(=O)N(C(C)C)C(C)C)C
InChi [?]:
InChI=1/C19H27N3OS2/c1-10(2)22(11(3)4)15(23)9-24-18-16-12(5)13(6)25-19(16)21-17(20-18)14-7-8-14/h10-11,14H,7-9H2,1-6H3
InChi Info:
AuxInfo=1/0/N:20,21,23,24,1,25,12,13,15,19,22,2,3,11,16,6,9,7,5,8,10,18,17,14,4/E:(1,2,3,4)(7,8)(10,11)/rA:25nCCCSCCCNCNCCCSCCONCCCCCCC/rB:s1;d2;s3;s4;s2s5;d6;s7;d8;d5s9;s9;s11;s11s12;s7;s14;s15;d16;s16;s18;s19;s19;s18;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H27N3OS2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9136 |
Area: | 597.182 |
Solvation: | -2.01591 |
Coulombic: | -28.4336 |
Bond Count [?]
All: | 27 |
Single: | 22 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 377.569 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.76 |
LogP (Chemaxon): | 5.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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