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Chemical ID: 3967873
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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Experimental Annotations
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Descriptor Annotations
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