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Chemical ID: 6720860
Chemical ID:
6720860
Name [?]:
4-(1,5-dimethylpyrazol-4-yl)carbonylaminobenzoate
SMILES [?]:
Cc1c(cnn1C)C(=O)Nc2ccc(cc2)C(=O)[O-]
InChi [?]:
InChI=1/C13H13N3O3/c1-8-11(7-14-16(8)2)12(17)15-10-5-3-9(4-6-10)13(18)19/h3-7H,1-2H3,(H,15,17)(H,18,19)/p-1
InChi Info:
AuxInfo=1/1/N:1,7,13,15,12,16,4,2,14,11,3,8,17,5,10,6,9,18,19/E:(3,4)(5,6)(18,19)/rA:19nCCCCNNCCONCCCCCCCOO-/rB:s1;d2;s3;d4;s2s5;s6;s3;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12N3O3- |
All Atoms: | 31 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -33.729 |
Area: | 446.777 |
Solvation: | -44.8984 |
Coulombic: | -24.1609 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 258.253 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.86 |
LogP (Chemaxon): | 0.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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