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Chemical ID: 7217277
Chemical ID:
7217277
Name [?]:
None
SMILES [?]:
CCC(C)(C)C1CCc2c(sc3c2c4nc(nn4cn3)c5ccc(o5)Cn6cc(cn6)[N+](=O)[O-])C1
InChi [?]:
InChI=1/C24H25N7O3S/c1-4-24(2,3)14-5-7-17-19(9-14)35-23-20(17)22-27-21(28-30(22)13-25-23)18-8-6-16(34-18)12-29-11-15(10-26-29)31(32)33/h6,8,10-11,13-14H,4-5,7,9,12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,4,5,2,7,23,8,22,35,30,28,26,19,6,29,24,9,21,10,13,16,14,12,3,20,31,15,17,27,18,32,33,34,25,11/E:(2,3)(32,33)/CRV:31.5/rA:35cCCCCCCCCCCSCCCNCNNCNCCCCOCNCCCNN+OO-C/rB:s1;s2;s3;s3;s3;s6;s7;s8;d9;s10;s11;s9d12;s13;d14;s15;d16;s14s17;s18;s12d19;s16;d21;s22;d23;s21s24;s24;s26;s27;d28;s29;s27d30;s29;d32;s32;s6s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25N7O3S |
All Atoms: | 60 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.82891 |
Area: | 726.552 |
Solvation: | -8.3349 |
Coulombic: | -44.0762 |
Bond Count [?]
All: | 40 |
Single: | 30 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 491.567 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.8 |
LogP (Chemaxon): | 5.05 |
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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