Chemical ID: 3994681

c1cc(c(cc1[N+](=O)[O-])C(=O)O)N2CCCC2
Chemical ID:
3994681
Name [?]:
5-nitro-2-pyrrolidin-1-yl-benzoic acid
SMILES [?]:
c1cc(c(cc1[N+](=O)[O-])C(=O)O)N2CCCC2
InChi [?]:
InChI=1/C11H12N2O4/c14-11(15)9-7-8(13(16)17)3-4-10(9)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:15,16,1,2,14,17,5,6,4,3,10,13,7,11,12,8,9/E:(1,2)(5,6)(14,15)(16,17)/CRV:13.5/rA:17nCCCCCCN+OO-COONCCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;s10;s3;s13;s14;s15;s13s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H12N2O4
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:2.19708
Area:401.24
Solvation:-7.83393
Coulombic:-43.1088
Bond Count [?]
All:18
Single:13
Double:5
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:236.224
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:2.12
LogP (Chemaxon):2.11

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Descriptor Annotations

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