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Chemical ID: 3997632
Chemical ID:
3997632
Name [?]:
N-[4-(2,4-dichlorophenyl)thiazol-2-yl]-3-nitrido-propanamide
SMILES [?]:
c1cc(c(cc1Cl)Cl)c2csc(n2)NC(=O)CC#N
InChi [?]:
InChI=1/C12H7Cl2N3OS/c13-7-1-2-8(9(14)5-7)10-6-19-12(16-10)17-11(18)3-4-15/h1-2,5-6H,3H2,(H,16,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,17,18,5,10,6,3,4,9,15,12,7,8,19,13,14,16,11/rA:19nCCCCCCClClCCSCNNCOCCN/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;d9;s10;s11;s9d12;s12;s14;d15;s15;s17;t18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H7Cl2N3OS |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.4411 |
Area: | 494.306 |
Solvation: | -3.91654 |
Coulombic: | -27.3563 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 312.175 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.68 |
LogP (Chemaxon): | 3.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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