ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6733093

Chemical ID:

6733093

Name [?]:

3-(4-bromophenyl)-2H-pyrazole-4-carboxylate

SMILES [?]:

c1cc(ccc1c2c(cn[nH]2)C(=O)[O-])Br

InChi [?]:

InChI=1/C10H7BrN2O2/c11-7-3-1-6(2-4-7)9-8(10(14)15)5-12-13-9/h1-5H,(H,12,13)(H,14,15)/p-1

InChi Info:

AuxInfo=1/1/N:1,5,2,4,9,6,3,8,7,12,15,10,11,13,14/E:(1,2)(3,4)(14,15)/rA:15nCCCCCCCCCNNCOO-Br/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s8;d12;s12;s3;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₆BrN₂O_2-
All Atoms:	21
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	-30.1751
Area:	373.467
Solvation:	-39.5118
Coulombic:	-13.5523

Bond Count [?]

All:	16
Single:	10
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	266.071
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.6
LogP (Chemaxon):	2.13

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value