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Chemical ID: 5266496
Chemical ID:
5266496
Name [?]:
2-benzothiazol-2-yl-2-(6-chloro-5-nitro-pyrimidin-4-yl)-acetonitrile
SMILES [?]:
c1ccc2c(c1)nc(s2)C(C#N)c3c(c(ncn3)Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H6ClN5O2S/c14-12-11(19(20)21)10(16-6-17-12)7(5-15)13-18-8-3-1-2-4-9(8)22-13/h1-4,6-7H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,11,17,10,5,4,13,14,15,8,19,12,18,16,7,20,21,22,9/E:(20,21)/CRV:19.5/rA:22cCCCCCCNCSCCNCCCNCNClN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;t11;s10;s13;d14;s15;d16;d13s17;s15;s14;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H6ClN5O2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.59469 |
Area: | 499.082 |
Solvation: | -6.88236 |
Coulombic: | -30.948 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 331.738 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.04 |
LogP (Chemaxon): | 3.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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