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Chemical ID: 7723200
Chemical ID:
7723200
Name [?]:
None
SMILES [?]:
Cc1cc(c(c(c1)C)NC(=O)CSc2nnc(n2CCOC)Cc3cccn3C)C
InChi [?]:
InChI=1/C22H29N5O2S/c1-15-11-16(2)21(17(3)12-15)23-20(28)14-30-22-25-24-19(27(22)9-10-29-5)13-18-7-6-8-26(18)4/h6-8,11-12H,9-10,13-14H2,1-5H3,(H,23,28)
InChi Info:
AuxInfo=1/1/N:1,8,30,29,22,26,25,27,19,20,7,3,23,12,2,6,4,24,17,10,5,14,9,16,15,28,18,11,21,13/E:(2,3)(11,12)(16,17)/rA:30nCCCCCCCCNCOCSCNNCNCCOCCCCCCNCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s20;s21;s17;s23;d24;s25;d26;s24s27;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H29N5O2S |
All Atoms: | 59 |
Heavy Atoms: | 30 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 11.8156 |
Area: | 668.335 |
Solvation: | -4.89274 |
Coulombic: | -44.2281 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 10 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.15 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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