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Chemical ID: 3997415
Chemical ID:
3997415
Name [?]:
2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILES [?]:
c1ccc2c(c1)CC(N(C2)S(=O)(=O)c3ccccc3[N+](=O)[O-])C(=O)O
InChi [?]:
InChI=1/C16H14N2O6S/c19-16(20)14-9-11-5-1-2-6-12(11)10-17(14)25(23,24)15-8-4-3-7-13(15)18(21)22/h1-8,14H,9-10H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,17,16,6,3,18,15,7,10,5,4,19,8,14,23,9,20,24,25,21,22,12,13,11/E:(19,20)(21,22)(23,24)/CRV:18.5,25.6/rA:25cCCCCCCCCNCSOOCCCCCCN+OO-COO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s9;d11;d11;s11;s14;d15;s16;d17;d14s18;s19;d20;s20;s8;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N2O6S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 1.56202 |
Area: | 486.731 |
Solvation: | -10.6063 |
Coulombic: | -43.3483 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 362.358 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 1.92 |
LogP (Chemaxon): | 2.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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