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Chemical ID: 4724731
Chemical ID:
4724731
Name [?]:
2-[(4-chlorobenzothiazol-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
SMILES [?]:
c1cc2c(c(c1)Cl)nc(s2)NC(=O)C3CC3C(=O)O
InChi [?]:
InChI=1/C12H9ClN2O3S/c13-7-2-1-3-8-9(7)14-12(19-8)15-10(16)5-4-6(5)11(17)18/h1-3,5-6H,4H2,(H,17,18)(H,14,15,16)
InChi Info:
AuxInfo=1/1/N:1,6,2,15,14,16,5,3,4,12,17,9,7,8,11,13,18,19,10/E:(17,18)/rA:19cCCCCCCClNCSNCOCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s4;d8;s3s9;s9;s11;d12;s12;s14;s14s15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H9ClN2O3S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.58171 |
Area: | 458.772 |
Solvation: | -3.8876 |
Coulombic: | -51.0502 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 296.73 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.07 |
LogP (Chemaxon): | 2.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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