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Chemical ID: 3990022
Chemical ID:
3990022
Name [?]:
3-nitro-4-pyrrolidin-1-yl-benzoic acid
SMILES [?]:
c1cc(c(cc1C(=O)O)[N+](=O)[O-])N2CCCC2
InChi [?]:
InChI=1/C11H12N2O4/c14-11(15)8-3-4-9(10(7-8)13(16)17)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:15,16,1,2,14,17,5,6,3,4,7,13,10,8,9,11,12/E:(1,2)(5,6)(14,15)(16,17)/CRV:13.5/rA:17nCCCCCCCOON+OO-NCCCC/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: | 1.28241 |
Area: | 400.928 |
Solvation: | -8.7408 |
Coulombic: | -43.1014 |
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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