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Chemical ID: 7214900
Chemical ID:
7214900
Name [?]:
None
SMILES [?]:
CCOC(=O)c1c(c2c3nc(nn3cnc2s1)c4c(cnn4C)Br)C
InChi [?]:
InChI=1/C15H13BrN6O2S/c1-4-24-15(23)11-7(2)9-13-19-12(10-8(16)5-18-21(10)3)20-22(13)6-17-14(9)25-11/h5-6H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,23,2,20,14,7,19,8,18,6,11,9,16,4,24,15,21,10,12,22,13,5,3,17/rA:25nCCOCOCCCCNCNNCNCSCCCNNCBrC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;s9s12;s13;d14;d8s15;s6s16;s11;d18;s19;d20;s18s21;s22;s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13BrN6O2S |
All Atoms: | 38 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8103 |
Area: | 545.405 |
Solvation: | -2.82479 |
Coulombic: | -41.5174 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 421.273 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.97 |
LogP (Chemaxon): | 2.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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