Chemical ID: 3967873

c1ccc(cc1)CCCNc2ccc(cc2C(=O)O)[N+](=O)[O-]
Chemical ID:
3967873
Name [?]:
5-nitro-2-(3-phenylpropylamino)benzoic acid
SMILES [?]:
c1ccc(cc1)CCCNc2ccc(cc2C(=O)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,8,3,5,7,13,12,9,15,4,14,16,11,17,10,20,18,19,21,22/E:(2,3)(5,6)(19,20)(21,22)/CRV:18.5/rA:22nCCCCCCCCCNCCCCCCCOON+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;d17;s17;s14;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H16N2O4
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:5.17206
Area:519.223
Solvation:-7.80852
Coulombic:-51.2729
Bond Count [?]
All:23
Single:15
Double:8
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:300.309
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:3.92
LogP (Chemaxon):4.16

Name Annotations

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Descriptor Annotations

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