Chemical ID: 3998523

CNc1ccc(cc1[N+](=O)[O-])C(=O)O
Chemical ID:
3998523
Name [?]:
4-methylamino-3-nitro-benzoic acid
SMILES [?]:
CNc1ccc(cc1[N+](=O)[O-])C(=O)O
InChi [?]:
InChI=1/C8H8N2O4/c1-9-6-3-2-5(8(11)12)4-7(6)10(13)14/h2-4,9H,1H3,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,5,4,7,6,3,8,12,2,9,13,14,10,11/E:(11,12)(13,14)/CRV:10.5/rA:14nCNCCCCCCN+OO-COO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s6;d12;s12;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C8H8N2O4
All Atoms:14
Heavy Atoms:14
Chiral Atoms:0
ZAP Information [?]
Total:1.85426
Area:359.184
Solvation:-7.12533
Coulombic:-50.9838
Bond Count [?]
All:14
Single:9
Double:5
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:196.16
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:1.7
LogP (Chemaxon):1.74

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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